CID 788631

274686-10-1

Structural Information

Molecular Formula

C₁₅H₂₀N₂O₅S

SMILES

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2(CCCCC2)C(=O)O

InChI

InChI=1S/C15H20N2O5S/c1-11(18)16-12-5-7-13(8-6-12)23(21,22)17-15(14(19)20)9-3-2-4-10-15/h5-8,17H,2-4,9-10H2,1H3,(H,16,18)(H,19,20)

InChIKey

HGDSNYCKWLKVMM-UHFFFAOYSA-N

Compound name

1-[(4-acetamidophenyl)sulfonylamino]cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 20
Patents: 340.10928 Da
Monoisotopic Mass: 1.3
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]+	341.116556	174.3
[M+Na]+	363.098498	177.0
[M-H]-	339.102004	178.1
[M+NH4]+	358.143103	187.7
[M+K]+	379.072438	174.3
[M+H-H2O]+	323.106540	167.7
[M+HCOO]-	385.107481	187.3
[M+CH3COO]-	399.123131	207.2
[M+Na-2H]-	361.083946	177.4
[M]+	340.10873142	171.8
[M]-	340.10982858	171.8

Literature stripe

literature stripe

Patent stripe

patents stripe