CID 465066

Propyl 5-methylpyrazine-2-carboxylate

Structural Information

Molecular Formula

C₉H₁₂N₂O₂

SMILES

CCCOC(=O)C1=NC=C(N=C1)C

InChI

InChI=1S/C9H12N2O2/c1-3-4-13-9(12)8-6-10-7(2)5-11-8/h5-6H,3-4H2,1-2H3

InChIKey

WPZZGHXGJPWBBD-UHFFFAOYSA-N

Compound name

propyl 5-methylpyrazine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 180.08987 Da
Monoisotopic Mass: 1.1
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]+	181.09715	138.0
[M+Na]+	203.07909	146.5
[M-H]-	179.08259	139.0
[M+NH4]+	198.12369	155.5
[M+K]+	219.05303	145.2
[M+H-H2O]+	163.08713	130.6
[M+HCOO]-	225.08807	159.6
[M+CH3COO]-	239.10372	181.1
[M+Na-2H]-	201.06454	144.4
[M]+	180.08932	140.8
[M]-	180.09042	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe