CID 2385977

3-[benzyl(2-chlorophenyl)sulfamoyl]benzoic acid

Structural Information

Molecular Formula
C20H16ClNO4S
SMILES
C1=CC=C(C=C1)CN(C2=CC=CC=C2Cl)S(=O)(=O)C3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C20H16ClNO4S/c21-18-11-4-5-12-19(18)22(14-15-7-2-1-3-8-15)27(25,26)17-10-6-9-16(13-17)20(23)24/h1-13H,14H2,(H,23,24)
InChIKey
MXTUBBUJFYQJBL-UHFFFAOYSA-N
Compound name
3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoic 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]+ 402.056136 189.3
[M+Na]+ 424.038078 196.3
[M-H]- 400.041584 199.2
[M+NH4]+ 419.082683 200.5
[M+K]+ 440.012018 190.6
[M+H-H2O]+ 384.046120 181.2
[M+HCOO]- 446.047061 202.2
[M+CH3COO]- 460.062711 218.5
[M+Na-2H]- 422.023526 192.1
[M]+ 401.04831142 194.4
[M]- 401.04940858 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