CID 851354

4-chloro-3-[(methylamino)sulfonyl]benzoic acid

Structural Information

Molecular Formula
C8H8ClNO4S
SMILES
CNS(=O)(=O)C1=C(C=CC(=C1)C(=O)O)Cl
InChI
InChI=1S/C8H8ClNO4S/c1-10-15(13,14)7-4-5(8(11)12)2-3-6(7)9/h2-4,10H,1H3,(H,11,12)
InChIKey
VFIQUWGBANQKJT-UHFFFAOYSA-N
Compound name
4-chloro-3-(methylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

248.98625 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.99353 146.4
[M+Na]+ 271.97547 155.7
[M-H]- 247.97897 149.6
[M+NH4]+ 267.02007 164.1
[M+K]+ 287.94941 151.4
[M+H-H2O]+ 231.98351 142.2
[M+HCOO]- 293.98445 159.7
[M+CH3COO]- 308.00010 187.6
[M+Na-2H]- 269.96092 150.0
[M]+ 248.98570 150.6
[M]- 248.98680 150.6
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

patents stripe