CID 2325543

329906-72-1

Structural Information

Molecular Formula
C11H8ClNO4S2
SMILES
C1=CC(=CC=C1C(=O)O)NS(=O)(=O)C2=CC=C(S2)Cl
InChI
InChI=1S/C11H8ClNO4S2/c12-9-5-6-10(18-9)19(16,17)13-8-3-1-7(2-4-8)11(14)15/h1-6,13H,(H,14,15)
InChIKey
WVBRKQMHYJPLHK-UHFFFAOYSA-N
Compound name
4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.9583 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.96558 166.7
[M+Na]+ 339.94752 176.0
[M-H]- 315.95102 172.9
[M+NH4]+ 334.99212 183.4
[M+K]+ 355.92146 169.7
[M+H-H2O]+ 299.95556 162.2
[M+HCOO]- 361.95650 175.9
[M+CH3COO]- 375.97215 196.8
[M+Na-2H]- 337.93297 167.8
[M]+ 316.95775 171.4
[M]- 316.95885 171.4
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.