CID 697821

4-(3-chloro-4-fluorobenzenesulfonamido)benzoic acid

Structural Information

Molecular Formula
C13H9ClFNO4S
SMILES
C1=CC(=CC=C1C(=O)O)NS(=O)(=O)C2=CC(=C(C=C2)F)Cl
InChI
InChI=1S/C13H9ClFNO4S/c14-11-7-10(5-6-12(11)15)21(19,20)16-9-3-1-8(2-4-9)13(17)18/h1-7,16H,(H,17,18)
InChIKey
SMDXYZASGOAWSA-UHFFFAOYSA-N
Compound name
4-[(3-chloro-4-fluorophenyl)sulfonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.9925 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.999776 165.3
[M+Na]+ 351.981718 174.8
[M-H]- 327.985224 170.3
[M+NH4]+ 347.026323 179.5
[M+K]+ 367.955658 168.7
[M+H-H2O]+ 311.989760 158.6
[M+HCOO]- 373.990701 177.5
[M+CH3COO]- 388.006351 202.4
[M+Na-2H]- 349.967166 168.2
[M]+ 328.99195142 168.5
[M]- 328.99304858 168.5
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.