CID 16768837

5-(methylsulfamoyl)-2-(thiophen-2-yl)benzoic acid

Structural Information

Molecular Formula
C12H11NO4S2
SMILES
CNS(=O)(=O)C1=CC(=C(C=C1)C2=CC=CS2)C(=O)O
InChI
InChI=1S/C12H11NO4S2/c1-13-19(16,17)8-4-5-9(10(7-8)12(14)15)11-3-2-6-18-11/h2-7,13H,1H3,(H,14,15)
InChIKey
PUOCKBRDRBVSBT-UHFFFAOYSA-N
Compound name
5-(methylsulfamoyl)-2-thiophen-2-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.01294 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.02022 165.0
[M+Na]+ 320.00216 173.4
[M-H]- 296.00566 170.8
[M+NH4]+ 315.04676 181.5
[M+K]+ 335.97610 168.1
[M+H-H2O]+ 280.01020 159.2
[M+HCOO]- 342.01114 178.3
[M+CH3COO]- 356.02679 196.1
[M+Na-2H]- 317.98761 166.0
[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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.