CID 2440131

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

Structural Information

Molecular Formula
C21H18ClNO5S
SMILES
COC1=CC=C(C=C1)N(CC2=CC=CC=C2)S(=O)(=O)C3=C(C=CC(=C3)C(=O)O)Cl
InChI
InChI=1S/C21H18ClNO5S/c1-28-18-10-8-17(9-11-18)23(14-15-5-3-2-4-6-15)29(26,27)20-13-16(21(24)25)7-12-19(20)22/h2-13H,14H2,1H3,(H,24,25)
InChIKey
KDVNXQNDGGPKHX-UHFFFAOYSA-N
Compound name
3-[benzyl-(4-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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.