MS Spectrum Prediction & Fragmentation

Predict EI spectra, isotope patterns, and fragment explanations from SMILES

Draw a structure, resolve a name/CAS, or enter SMILES.

Compound name or CAS

Local catalog first, then PubChem. Resolved SMILES fills the box below before MS prediction.

SMILES

Ionization

Email me when prediction finishes

Spectrum

m/z	Structure	Int.	Formula	Rule	Explanation

m/z	Rel. intensity	Offset

Same Ketcher editor as IR / NMR. When finished, tap “Use SMILES & return”.

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Time	SMILES	Mode	Model
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