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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.