CID 2389220

5-[benzyl-(3-trifluoromethyl-phenyl)-sulfamoyl]-2-chloro-benzoic acid

Structural Information

Molecular Formula
C21H15ClF3NO4S
SMILES
C1=CC=C(C=C1)CN(C2=CC=CC(=C2)C(F)(F)F)S(=O)(=O)C3=CC(=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C21H15ClF3NO4S/c22-19-10-9-17(12-18(19)20(27)28)31(29,30)26(13-14-5-2-1-3-6-14)16-8-4-7-15(11-16)21(23,24)25/h1-12H,13H2,(H,27,28)
InChIKey
XOROSUTXJXIDKX-UHFFFAOYSA-N
Compound name
5-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-2-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

469.03625 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.04353 200.2
[M+Na]+ 492.02547 208.0
[M-H]- 468.02897 206.3
[M+NH4]+ 487.07007 208.8
[M+K]+ 507.99941 201.5
[M+H-H2O]+ 452.03351 189.5
[M+HCOO]- 514.03445 208.1
[M+CH3COO]- 528.05010 230.2
[M+Na-2H]- 490.01092 201.6
[M]+ 469.03570 202.5
[M]- 469.03680 202.5
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

No patent data available for this compound.