CID 478005

5-benzoylpyrazine-2-carboxylic acid methyl ester

Structural Information

Molecular Formula
C13H10N2O3
SMILES
COC(=O)C1=NC=C(N=C1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H10N2O3/c1-18-13(17)11-8-14-10(7-15-11)12(16)9-5-3-2-4-6-9/h2-8H,1H3
InChIKey
OVBZKGQVTXRQEK-UHFFFAOYSA-N
Compound name
methyl 5-benzoylpyrazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

242.06914 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.07642 151.7
[M+Na]+ 265.05836 159.5
[M-H]- 241.06186 155.9
[M+NH4]+ 260.10296 165.8
[M+K]+ 281.03230 156.9
[M+H-H2O]+ 225.06640 142.6
[M+HCOO]- 287.06734 172.7
[M+CH3COO]- 301.08299 191.1
[M+Na-2H]- 263.04381 157.4
[M]+ 242.06859 153.3
[M]- 242.06969 153.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.