CID 122713

4-tolyl pyrazinoate

Structural Information

Molecular Formula

C₁₂H₁₀N₂O₂

SMILES

CC1=CC=C(C=C1)OC(=O)C2=NC=CN=C2

InChI

InChI=1S/C12H10N2O2/c1-9-2-4-10(5-3-9)16-12(15)11-8-13-6-7-14-11/h2-8H,1H3

InChIKey

YJPASBYDCPRNPD-UHFFFAOYSA-N

Compound name

(4-methylphenyl) pyrazine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 214.07423 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]+	215.081506	145.4
[M+Na]+	237.063448	153.8
[M-H]-	213.066954	149.6
[M+NH4]+	232.108053	161.0
[M+K]+	253.037388	150.9
[M+H-H2O]+	197.071490	136.6
[M+HCOO]-	259.072431	167.4
[M+CH3COO]-	273.088081	185.9
[M+Na-2H]-	235.048896	152.8
[M]+	214.07368142	146.5
[M]-	214.07477858	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe