CID 478018

5-(4-chlorobenzoyl)pyrazine-2-carbonitrile

Structural Information

Molecular Formula
C12H6ClN3O
SMILES
C1=CC(=CC=C1C(=O)C2=NC=C(N=C2)C#N)Cl
InChI
InChI=1S/C12H6ClN3O/c13-9-3-1-8(2-4-9)12(17)11-7-15-10(5-14)6-16-11/h1-4,6-7H
InChIKey
UDSFMWRNWHQNBL-UHFFFAOYSA-N
Compound name
5-(4-chlorobenzoyl)pyrazine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

243.01994 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.02722 151.5
[M+Na]+ 266.00916 163.1
[M-H]- 242.01266 154.0
[M+NH4]+ 261.05376 164.9
[M+K]+ 281.98310 156.6
[M+H-H2O]+ 226.01720 136.6
[M+HCOO]- 288.01814 165.1
[M+CH3COO]- 302.03379 162.1
[M+Na-2H]- 263.99461 156.7
[M]+ 243.01939 147.9
[M]- 243.02049 147.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.