CID 2357151

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

Structural Information

Molecular Formula
C20H15Cl2NO4S
SMILES
C1=CC=C(C=C1)CN(C2=CC=C(C=C2)Cl)S(=O)(=O)C3=C(C=CC(=C3)C(=O)O)Cl
InChI
InChI=1S/C20H15Cl2NO4S/c21-16-7-9-17(10-8-16)23(13-14-4-2-1-3-5-14)28(26,27)19-12-15(20(24)25)6-11-18(19)22/h1-12H,13H2,(H,24,25)
InChIKey
FEANSCVRNAJACC-UHFFFAOYSA-N
Compound name
3-[benzyl-(4-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

435.0099 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.01718 193.3
[M+Na]+ 457.99912 201.5
[M-H]- 434.00262 203.0
[M+NH4]+ 453.04372 204.0
[M+K]+ 473.97306 195.0
[M+H-H2O]+ 418.00716 186.3
[M+HCOO]- 480.00810 201.4
[M+CH3COO]- 494.02375 223.6
[M+Na-2H]- 455.98457 195.0
[M]+ 435.00935 200.4
[M]- 435.01045 200.4
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