CID 45082509

Methyl 5-cyanopyrazine-2-carboxylate

Structural Information

Molecular Formula

C₇H₅N₃O₂

SMILES

COC(=O)C1=NC=C(N=C1)C#N

InChI

InChI=1S/C7H5N3O2/c1-12-7(11)6-4-9-5(2-8)3-10-6/h3-4H,1H3

InChIKey

AEJBPQGVYKLSNF-UHFFFAOYSA-N

Compound name

methyl 5-cyanopyrazine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 163.03818 Da
Monoisotopic Mass: -0.4
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]+	164.045456	129.3
[M+Na]+	186.027398	139.7
[M-H]-	162.030904	129.9
[M+NH4]+	181.072003	145.2
[M+K]+	202.001338	138.5
[M+H-H2O]+	146.035440	115.3
[M+HCOO]-	208.036381	147.8
[M+CH3COO]-	222.052031	189.1
[M+Na-2H]-	184.012846	136.2
[M]+	163.03763142	125.8
[M]-	163.03872858	125.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.