CID 7130659

867329-87-1

Structural Information

Molecular Formula

C₁₃H₁₉NO₄S

SMILES

CCN(CC)S(=O)(=O)C1=CC=C(C=C1)CCC(=O)O

InChI

InChI=1S/C13H19NO4S/c1-3-14(4-2)19(17,18)12-8-5-11(6-9-12)7-10-13(15)16/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,15,16)

InChIKey

UJPDUPAQLUGRTG-UHFFFAOYSA-N

Compound name

3-[4-(diethylsulfamoyl)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 285.1035 Da
Monoisotopic Mass: 1.6
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]+	286.110776	163.6
[M+Na]+	308.092718	169.4
[M-H]-	284.096224	167.0
[M+NH4]+	303.137323	179.3
[M+K]+	324.066658	167.1
[M+H-H2O]+	268.100760	156.9
[M+HCOO]-	330.101701	180.3
[M+CH3COO]-	344.117351	200.9
[M+Na-2H]-	306.078166	165.2
[M]+	285.10295142	168.6
[M]-	285.10404858	168.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.