CID 3178103

436091-83-7

Structural Information

Molecular Formula

C₁₄H₁₉NO₄S

SMILES

CCC1CCCCN1S(=O)(=O)C2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C14H19NO4S/c1-2-12-5-3-4-10-15(12)20(18,19)13-8-6-11(7-9-13)14(16)17/h6-9,12H,2-5,10H2,1H3,(H,16,17)

InChIKey

VMMQONWYFDXURM-UHFFFAOYSA-N

Compound name

4-(2-ethylpiperidin-1-yl)sulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 297.1035 Da
Monoisotopic Mass: 2.4
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	166.0
[M+Na]+	320.092718	171.4
[M-H]-	296.096224	169.4
[M+NH4]+	315.137323	179.3
[M+K]+	336.066658	167.7
[M+H-H2O]+	280.100760	158.8
[M+HCOO]-	342.101701	177.0
[M+CH3COO]-	356.117351	196.4
[M+Na-2H]-	318.078166	166.6
[M]+	297.10295142	165.1
[M]-	297.10404858	165.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.