CID 437582

102584-06-5

Structural Information

Molecular Formula

C₁₀H₁₄NO₂

SMILES

CC(C)OC(=O)C1=C[N+](=CC=C1)C

InChI

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

InChIKey

VXSXPVKEGPCESZ-UHFFFAOYSA-N

Compound name

propan-2-yl 1-methylpyridin-1-ium-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 180.10245 Da
Monoisotopic Mass: 1.6
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]+	181.109726	138.9
[M+Na]+	203.091668	146.6
[M-H]-	179.095174	141.8
[M+NH4]+	198.136273	157.5
[M+K]+	219.065608	140.4
[M+H-H2O]+	163.099710	135.3
[M+HCOO]-	225.100651	160.3
[M+CH3COO]-	239.116301	175.4
[M+Na-2H]-	201.077116	145.8
[M]+	180.10190142	139.6
[M]-	180.10299858	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe