CID 2440137

3-[benzyl(phenyl)sulfamoyl]-4-chlorobenzoic acid

Structural Information

Molecular Formula
C20H16ClNO4S
SMILES
C1=CC=C(C=C1)CN(C2=CC=CC=C2)S(=O)(=O)C3=C(C=CC(=C3)C(=O)O)Cl
InChI
InChI=1S/C20H16ClNO4S/c21-18-12-11-16(20(23)24)13-19(18)27(25,26)22(17-9-5-2-6-10-17)14-15-7-3-1-4-8-15/h1-13H,14H2,(H,23,24)
InChIKey
ZSPOVVBXTNJMRN-UHFFFAOYSA-N
Compound name
3-[benzyl(phenyl)sulfamoyl]-4-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

401.04886 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.05614 189.3
[M+Na]+ 424.03808 196.3
[M-H]- 400.04158 199.2
[M+NH4]+ 419.08268 200.5
[M+K]+ 440.01202 190.6
[M+H-H2O]+ 384.04612 181.2
[M+HCOO]- 446.04706 202.2
[M+CH3COO]- 460.06271 218.5
[M+Na-2H]- 422.02353 192.1
[M]+ 401.04831 194.4
[M]- 401.04941 194.4
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