CID 108773

Carbethoxymethyl-alpha-picolinium bromide

Structural Information

Molecular Formula

C₁₀H₁₄NO₂

SMILES

CCOC(=O)C[N+]1=CC=CC=C1C

InChI

InChI=1S/C10H14NO2/c1-3-13-10(12)8-11-7-5-4-6-9(11)2/h4-7H,3,8H2,1-2H3/q+1

InChIKey

NDSUTDOLHJFILQ-UHFFFAOYSA-N

Compound name

ethyl 2-(2-methylpyridin-1-ium-1-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 180.10245 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]+	181.10973	137.0
[M+Na]+	203.09167	151.9
[M+NH4]+	198.13627	146.0
[M+K]+	219.06561	146.3
[M-H]-	179.09517	140.0
[M+Na-2H]-	201.07712	144.7
[M]+	180.10190	140.3
[M]-	180.10300	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe