CID 777285

5-[(4-ethoxyphenyl)sulfamoyl]-2-methylbenzoic acid

Structural Information

Molecular Formula
C16H17NO5S
SMILES
CCOC1=CC=C(C=C1)NS(=O)(=O)C2=CC(=C(C=C2)C)C(=O)O
InChI
InChI=1S/C16H17NO5S/c1-3-22-13-7-5-12(6-8-13)17-23(20,21)14-9-4-11(2)15(10-14)16(18)19/h4-10,17H,3H2,1-2H3,(H,18,19)
InChIKey
XRIRGNVWQURSSX-UHFFFAOYSA-N
Compound name
5-[(4-ethoxyphenyl)sulfamoyl]-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

335.08273 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.090006 174.2
[M+Na]+ 358.071948 181.3
[M-H]- 334.075454 179.9
[M+NH4]+ 353.116553 187.1
[M+K]+ 374.045888 177.3
[M+H-H2O]+ 318.079990 166.6
[M+HCOO]- 380.080931 191.1
[M+CH3COO]- 394.096581 207.3
[M+Na-2H]- 356.057396 176.7
[M]+ 335.08218142 178.6
[M]- 335.08327858 178.6
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

No patent data available for this compound.