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 165.4
[M+Na]+ 320.00216 173.1
[M-H]- 296.00566 170.8
[M+NH4]+ 315.04676 181.7
[M+K]+ 335.97610 167.8
[M+H-H2O]+ 280.01020 159.4
[M+HCOO]- 342.01114 178.8
[M+CH3COO]- 356.02679 194.9
[M+Na-2H]- 317.98761 167.0
[M]+ 297.01239 168.1
[M]- 297.01349 168.1
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.