CID 446853

3-[(4-chloroanilino)sulfonyl]thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C11H8ClNO4S2
SMILES
C1=CC(=CC=C1NS(=O)(=O)C2=C(SC=C2)C(=O)O)Cl
InChI
InChI=1S/C11H8ClNO4S2/c12-7-1-3-8(4-2-7)13-19(16,17)9-5-6-18-10(9)11(14)15/h1-6,13H,(H,14,15)
InChIKey
YRWKEEDITQJPCZ-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)sulfamoyl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

316.9583 Da
Monoisotopic Mass

2.6
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

literature stripe

Patent stripe

patents stripe