CID 18670727

817201-95-9

Structural Information

Molecular Formula

C₁₂H₁₉NO₄

SMILES

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

InChI

InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-6-4-9(5-7-13)8-10(14)15/h4H,5-8H2,1-3H3,(H,14,15)

InChIKey

HNZFCCYNOVJEHT-UHFFFAOYSA-N

Compound name

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 241.13141 Da
Monoisotopic Mass: 0.8
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]+	242.138686	155.2
[M+Na]+	264.120628	160.3
[M-H]-	240.124134	155.6
[M+NH4]+	259.165233	170.8
[M+K]+	280.094568	159.6
[M+H-H2O]+	224.128670	149.2
[M+HCOO]-	286.129611	170.9
[M+CH3COO]-	300.145261	188.8
[M+Na-2H]-	262.106076	157.4
[M]+	241.13086142	154.9
[M]-	241.13195858	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe