CID 3008419

Chembl354354

Structural Information

Molecular Formula
C18H15NO4S2
SMILES
CC1=CC=CC=C1S(=O)(=O)NC2=C(SC(=C2)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C18H15NO4S2/c1-12-7-5-6-10-16(12)25(22,23)19-14-11-15(18(20)21)24-17(14)13-8-3-2-4-9-13/h2-11,19H,1H3,(H,20,21)
InChIKey
AGFCJQHTXPTLBM-UHFFFAOYSA-N
Compound name
4-[(2-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.04425 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.05153 185.6
[M+Na]+ 396.03347 193.6
[M-H]- 372.03697 194.3
[M+NH4]+ 391.07807 198.9
[M+K]+ 412.00741 187.1
[M+H-H2O]+ 356.04151 178.8
[M+HCOO]- 418.04245 198.6
[M+CH3COO]- 432.05810 211.1
[M+Na-2H]- 394.01892 186.0
[M]+ 373.04370 188.7
[M]- 373.04480 188.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.