CID 318781

314042-69-8

Structural Information

Molecular Formula

C₁₄H₁₉NO₄S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC2CCC(CC2)C(=O)O

InChI

InChI=1S/C14H19NO4S/c1-10-2-8-13(9-3-10)20(18,19)15-12-6-4-11(5-7-12)14(16)17/h2-3,8-9,11-12,15H,4-7H2,1H3,(H,16,17)

InChIKey

PKHCQZVVYAPDCE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 297.1035 Da
Monoisotopic Mass: 2.1
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]+	298.110776	165.1
[M+Na]+	320.092718	169.5
[M-H]-	296.096224	169.6
[M+NH4]+	315.137323	179.3
[M+K]+	336.066658	165.9
[M+H-H2O]+	280.100760	158.3
[M+HCOO]-	342.101701	178.3
[M+CH3COO]-	356.117351	198.9
[M+Na-2H]-	318.078166	166.4
[M]+	297.10295142	163.0
[M]-	297.10404858	163.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.