CID 4962899

863669-55-0

Structural Information

Molecular Formula

C₁₄H₁₉NO₄S

SMILES

CCS(=O)(=O)N1CCC(CC1)(C2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C14H19NO4S/c1-2-20(18,19)15-10-8-14(9-11-15,13(16)17)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,16,17)

InChIKey

LWZSKVIROIBLGI-UHFFFAOYSA-N

Compound name

1-ethylsulfonyl-4-phenylpiperidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 297.1035 Da
Monoisotopic Mass: 1.4
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	166.3
[M+Na]+	320.092718	171.7
[M-H]-	296.096224	169.5
[M+NH4]+	315.137323	181.3
[M+K]+	336.066658	168.4
[M+H-H2O]+	280.100760	159.7
[M+HCOO]-	342.101701	177.3
[M+CH3COO]-	356.117351	194.7
[M+Na-2H]-	318.078166	169.1
[M]+	297.10295142	165.4
[M]-	297.10404858	165.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe