CID 478011

5-benzoylpyrazine-2-carbonitrile

Structural Information

Molecular Formula
C12H7N3O
SMILES
C1=CC=C(C=C1)C(=O)C2=NC=C(N=C2)C#N
InChI
InChI=1S/C12H7N3O/c13-6-10-7-15-11(8-14-10)12(16)9-4-2-1-3-5-9/h1-5,7-8H
InChIKey
ZZQGZPKVOVDQFM-UHFFFAOYSA-N
Compound name
5-benzoylpyrazine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

209.05891 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.06619 146.3
[M+Na]+ 232.04813 156.2
[M-H]- 208.05163 148.6
[M+NH4]+ 227.09273 159.8
[M+K]+ 248.02207 151.3
[M+H-H2O]+ 192.05617 130.6
[M+HCOO]- 254.05711 164.0
[M+CH3COO]- 268.07276 156.9
[M+Na-2H]- 230.03358 152.5
[M]+ 209.05836 140.4
[M]- 209.05946 140.4
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.