CID 3854694

3-[benzyl(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid

Structural Information

Molecular Formula
C21H18ClNO5S
SMILES
COC1=CC=CC=C1N(CC2=CC=CC=C2)S(=O)(=O)C3=C(C=CC(=C3)C(=O)O)Cl
InChI
InChI=1S/C21H18ClNO5S/c1-28-19-10-6-5-9-18(19)23(14-15-7-3-2-4-8-15)29(26,27)20-13-16(21(24)25)11-12-17(20)22/h2-13H,14H2,1H3,(H,24,25)
InChIKey
SRENXCUQVFCUHT-UHFFFAOYSA-N
Compound name
3-[benzyl-(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

431.05942 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.06670 196.3
[M+Na]+ 454.04864 203.3
[M-H]- 430.05214 206.3
[M+NH4]+ 449.09324 206.3
[M+K]+ 470.02258 198.3
[M+H-H2O]+ 414.05668 187.9
[M+HCOO]- 476.05762 209.0
[M+CH3COO]- 490.07327 224.8
[M+Na-2H]- 452.03409 198.2
[M]+ 431.05887 203.5
[M]- 431.05997 203.5
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