CID 647810

3-[(thiophen-2-ylmethyl)sulfamoyl]benzoic acid

Structural Information

Molecular Formula
C12H11NO4S2
SMILES
C1=CC(=CC(=C1)S(=O)(=O)NCC2=CC=CS2)C(=O)O
InChI
InChI=1S/C12H11NO4S2/c14-12(15)9-3-1-5-11(7-9)19(16,17)13-8-10-4-2-6-18-10/h1-7,13H,8H2,(H,14,15)
InChIKey
YWQWSEFRORVSOA-UHFFFAOYSA-N
Compound name
3-(thiophen-2-ylmethylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

297.01294 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.02022 164.0
[M+Na]+ 320.00216 172.7
[M+NH4]+ 315.04676 170.6
[M+K]+ 335.97610 166.6
[M-H]- 296.00566 165.5
[M+Na-2H]- 317.98761 169.0
[M]+ 297.01239 166.3
[M]- 297.01349 166.3
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.