CID 6478455

Chembl79999

Structural Information

Molecular Formula
C17H14N2O4S
SMILES
CS(=O)(=O)ON1C(=N/C(=C\C2=CC=CC=C2)/C1=O)C3=CC=CC=C3
InChI
InChI=1S/C17H14N2O4S/c1-24(21,22)23-19-16(14-10-6-3-7-11-14)18-15(17(19)20)12-13-8-4-2-5-9-13/h2-12H,1H3/b15-12-
InChIKey
TZVCPFZKUIWIAD-QINSGFPZSA-N
Compound name
[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.0674 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.07468 179.2
[M+Na]+ 365.05662 188.9
[M-H]- 341.06012 187.3
[M+NH4]+ 360.10122 192.0
[M+K]+ 381.03056 183.5
[M+H-H2O]+ 325.06466 170.7
[M+HCOO]- 387.06560 195.8
[M+CH3COO]- 401.08125 204.6
[M+Na-2H]- 363.04207 180.5
[M]+ 342.06685 182.8
[M]- 342.06795 182.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.