CID 108811

Benzyl 3-aminopyrazinecarboxylate

Structural Information

Molecular Formula

C₁₂H₁₁N₃O₂

SMILES

C1=CC=C(C=C1)COC(=O)C2=NC=CN=C2N

InChI

InChI=1S/C12H11N3O2/c13-11-10(14-6-7-15-11)12(16)17-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,13,15)

InChIKey

VXRGDNBJXWLGIY-UHFFFAOYSA-N

Compound name

benzyl 3-aminopyrazine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 229.08513 Da
Monoisotopic Mass: 1.7
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]+	230.092406	149.8
[M+Na]+	252.074348	157.3
[M-H]-	228.077854	153.5
[M+NH4]+	247.118953	164.1
[M+K]+	268.048288	154.0
[M+H-H2O]+	212.082390	140.6
[M+HCOO]-	274.083331	172.3
[M+CH3COO]-	288.098981	190.2
[M+Na-2H]-	250.059796	156.7
[M]+	229.08458142	149.3
[M]-	229.08567858	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe