CID 2442262

565198-70-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
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]+ 432.066696 196.3
[M+Na]+ 454.048638 203.3
[M-H]- 430.052144 206.3
[M+NH4]+ 449.093243 206.3
[M+K]+ 470.022578 198.3
[M+H-H2O]+ 414.056680 187.9
[M+HCOO]- 476.057621 209.0
[M+CH3COO]- 490.073271 224.8
[M+Na-2H]- 452.034086 198.2
[M]+ 431.05887142 203.5
[M]- 431.05996858 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

patents stripe