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]+ 298.020216 165.4
[M+Na]+ 320.002158 173.1
[M-H]- 296.005664 170.8
[M+NH4]+ 315.046763 181.7
[M+K]+ 335.976098 167.8
[M+H-H2O]+ 280.010200 159.4
[M+HCOO]- 342.011141 178.8
[M+CH3COO]- 356.026791 194.9
[M+Na-2H]- 317.987606 167.0
[M]+ 297.01239142 168.1
[M]- 297.01348858 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.