CID 2357158

3-{benzyl[3-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid

Structural Information

Molecular Formula
C21H16F3NO4S
SMILES
C1=CC=C(C=C1)CN(C2=CC=CC(=C2)C(F)(F)F)S(=O)(=O)C3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C21H16F3NO4S/c22-21(23,24)17-9-5-10-18(13-17)25(14-15-6-2-1-3-7-15)30(28,29)19-11-4-8-16(12-19)20(26)27/h1-13H,14H2,(H,26,27)
InChIKey
QVDGWOUKLZUMRM-UHFFFAOYSA-N
Compound name
3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

435.07523 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.08251 196.3
[M+Na]+ 458.06445 202.6
[M-H]- 434.06795 201.8
[M+NH4]+ 453.10905 204.9
[M+K]+ 474.03839 197.3
[M+H-H2O]+ 418.07249 184.6
[M+HCOO]- 480.07343 208.5
[M+CH3COO]- 494.08908 225.6
[M+Na-2H]- 456.04990 198.3
[M]+ 435.07468 195.5
[M]- 435.07578 195.5
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

patents stripe