CID 5003977

735322-08-4

Structural Information

Molecular Formula
C20H15Cl2NO4S
SMILES
C1=CC=C(C=C1)CN(C2=CC=CC=C2Cl)S(=O)(=O)C3=CC(=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C20H15Cl2NO4S/c21-17-11-10-15(12-16(17)20(24)25)28(26,27)23(13-14-6-2-1-3-7-14)19-9-5-4-8-18(19)22/h1-12H,13H2,(H,24,25)
InChIKey
JADXAIGOQPLWFB-UHFFFAOYSA-N
Compound name
5-[benzyl-(2-chlorophenyl)sulfamoyl]-2-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