CID 122157002

1823263-47-3

Structural Information

Molecular Formula

C₁₃H₁₉NO₄

SMILES

CC(C)(C)OC(=O)N1CCC(CC1)C#CC(=O)O

InChI

InChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-8-6-10(7-9-14)4-5-11(15)16/h10H,6-9H2,1-3H3,(H,15,16)

InChIKey

AWVSBQMCUYAMFN-UHFFFAOYSA-N

Compound name

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 253.13141 Da
Monoisotopic Mass: 1.8
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]+	254.138686	159.5
[M+Na]+	276.120628	165.9
[M-H]-	252.124134	158.4
[M+NH4]+	271.165233	172.7
[M+K]+	292.094568	163.6
[M+H-H2O]+	236.128670	147.5
[M+HCOO]-	298.129611	168.6
[M+CH3COO]-	312.145261	196.5
[M+Na-2H]-	274.106076	159.5
[M]+	253.13086142	152.0
[M]-	253.13195858	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe