CID 478013

5-(2-hydroxybenzoyl)pyrazine-2-carbonitrile

Structural Information

Molecular Formula
C12H7N3O2
SMILES
C1=CC=C(C(=C1)C(=O)C2=NC=C(N=C2)C#N)O
InChI
InChI=1S/C12H7N3O2/c13-5-8-6-15-10(7-14-8)12(17)9-3-1-2-4-11(9)16/h1-4,6-7,16H
InChIKey
XVQKBGHFQOCSDG-UHFFFAOYSA-N
Compound name
5-(2-hydroxybenzoyl)pyrazine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

225.05383 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.06111 150.1
[M+Na]+ 248.04305 160.3
[M-H]- 224.04655 151.6
[M+NH4]+ 243.08765 162.6
[M+K]+ 264.01699 155.5
[M+H-H2O]+ 208.05109 134.9
[M+HCOO]- 270.05203 166.7
[M+CH3COO]- 284.06768 198.1
[M+Na-2H]- 246.02850 155.2
[M]+ 225.05328 144.2
[M]- 225.05438 144.2
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.