CID 683830

3-(benzylsulfamoyl)-4-chlorobenzoic acid

Structural Information

Molecular Formula
C14H12ClNO4S
SMILES
C1=CC=C(C=C1)CNS(=O)(=O)C2=C(C=CC(=C2)C(=O)O)Cl
InChI
InChI=1S/C14H12ClNO4S/c15-12-7-6-11(14(17)18)8-13(12)21(19,20)16-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18)
InChIKey
OYZODPKPLWSLQU-UHFFFAOYSA-N
Compound name
3-(benzylsulfamoyl)-4-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

325.01755 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.02483 168.0
[M+Na]+ 348.00677 176.2
[M-H]- 324.01027 174.0
[M+NH4]+ 343.05137 182.3
[M+K]+ 363.98071 170.3
[M+H-H2O]+ 308.01481 162.0
[M+HCOO]- 370.01575 181.1
[M+CH3COO]- 384.03140 201.5
[M+Na-2H]- 345.99222 171.6
[M]+ 325.01700 172.2
[M]- 325.01810 172.2
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