CID 457279

2-chloroethyl pyrazinoate

Structural Information

Molecular Formula

C₇H₇ClN₂O₂

SMILES

C1=CN=C(C=N1)C(=O)OCCCl

InChI

InChI=1S/C7H7ClN2O2/c8-1-4-12-7(11)6-5-9-2-3-10-6/h2-3,5H,1,4H2

InChIKey

VBNITGRGLZJYQN-UHFFFAOYSA-N

Compound name

2-chloroethyl pyrazine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 186.0196 Da
Monoisotopic Mass: 0.5
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]+	187.02688	133.7
[M+Na]+	209.00882	142.7
[M-H]-	185.01232	134.4
[M+NH4]+	204.05342	151.5
[M+K]+	224.98276	140.1
[M+H-H2O]+	169.01686	126.9
[M+HCOO]-	231.01780	151.3
[M+CH3COO]-	245.03345	177.8
[M+Na-2H]-	206.99427	141.5
[M]+	186.01905	137.2
[M]-	186.02015	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe