CID 257438

3-[(1-phenylethyl)sulfamoyl]benzoic acid

Structural Information

Molecular Formula

C₁₅H₁₅NO₄S

SMILES

CC(C1=CC=CC=C1)NS(=O)(=O)C2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C15H15NO4S/c1-11(12-6-3-2-4-7-12)16-21(19,20)14-9-5-8-13(10-14)15(17)18/h2-11,16H,1H3,(H,17,18)

InChIKey

KNUYAGSTPJYRSY-UHFFFAOYSA-N

Compound name

3-(1-phenylethylsulfamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 305.07217 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	306.079446	167.0
[M+Na]+	328.061388	172.9
[M-H]-	304.064894	172.3
[M+NH4]+	323.105993	180.7
[M+K]+	344.035328	168.9
[M+H-H2O]+	288.069430	159.7
[M+HCOO]-	350.070371	183.1
[M+CH3COO]-	364.086021	200.4
[M+Na-2H]-	326.046836	170.0
[M]+	305.07162142	168.3
[M]-	305.07271858	168.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe