CID 2387099

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

Structural Information

Molecular Formula
C21H19NO5S
SMILES
COC1=CC=C(C=C1)N(CC2=CC=CC=C2)S(=O)(=O)C3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C21H19NO5S/c1-27-19-12-10-18(11-13-19)22(15-16-6-3-2-4-7-16)28(25,26)20-9-5-8-17(14-20)21(23)24/h2-14H,15H2,1H3,(H,23,24)
InChIKey
XLEAUFBAKRTYGQ-UHFFFAOYSA-N
Compound name
3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

397.0984 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.10568 191.5
[M+Na]+ 420.08762 196.9
[M-H]- 396.09112 201.0
[M+NH4]+ 415.13222 201.5
[M+K]+ 436.06156 193.1
[M+H-H2O]+ 380.09566 182.0
[M+HCOO]- 442.09660 208.6
[M+CH3COO]- 456.11225 220.1
[M+Na-2H]- 418.07307 194.2
[M]+ 397.09785 195.6
[M]- 397.09895 195.6
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