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]+ 336.09001 174.2
[M+Na]+ 358.07195 181.3
[M-H]- 334.07545 179.9
[M+NH4]+ 353.11655 187.1
[M+K]+ 374.04589 177.3
[M+H-H2O]+ 318.07999 166.6
[M+HCOO]- 380.08093 191.1
[M+CH3COO]- 394.09658 207.3
[M+Na-2H]- 356.05740 176.7
[M]+ 335.08218 178.6
[M]- 335.08328 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.