CID 478004

5-benzoylpyrazine-2-carboxylic acid

Structural Information

Molecular Formula
C12H8N2O3
SMILES
C1=CC=C(C=C1)C(=O)C2=CN=C(C=N2)C(=O)O
InChI
InChI=1S/C12H8N2O3/c15-11(8-4-2-1-3-5-8)9-6-14-10(7-13-9)12(16)17/h1-7H,(H,16,17)
InChIKey
OOOGJKOYWSKJFC-UHFFFAOYSA-N
Compound name
5-benzoylpyrazine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

228.0535 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06078 147.4
[M+Na]+ 251.04272 155.1
[M-H]- 227.04622 150.3
[M+NH4]+ 246.08732 161.3
[M+K]+ 267.01666 151.9
[M+H-H2O]+ 211.05076 138.8
[M+HCOO]- 273.05170 167.3
[M+CH3COO]- 287.06735 186.3
[M+Na-2H]- 249.02817 153.2
[M]+ 228.05295 146.9
[M]- 228.05405 146.9
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

patents stripe