CID 199845

Choline, chloride, nicotinate

Structural Information

Molecular Formula

C₁₁H₁₇N₂O₂

SMILES

C[N+](C)(C)CCOC(=O)C1=CN=CC=C1

InChI

InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1

InChIKey

ZMPGJEYFRZCHQC-UHFFFAOYSA-N

Compound name

trimethyl-[2-(pyridine-3-carbonyloxy)ethyl]azanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 209.129 Da
Monoisotopic Mass: 1.0
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]+	210.13628	144.4
[M+Na]+	232.11822	157.8
[M+NH4]+	227.16282	153.0
[M+K]+	248.09216	152.9
[M-H]-	208.12172	147.6
[M+Na-2H]-	230.10367	152.4
[M]+	209.12845	147.5
[M]-	209.12955	147.5

Literature stripe

literature stripe

Patent stripe

patents stripe