CID 72668

5-methylpyrazine-2,3-dicarboxylic acid

Structural Information

Molecular Formula
C7H6N2O4
SMILES
CC1=CN=C(C(=N1)C(=O)O)C(=O)O
InChI
InChI=1S/C7H6N2O4/c1-3-2-8-4(6(10)11)5(9-3)7(12)13/h2H,1H3,(H,10,11)(H,12,13)
InChIKey
ZSVGGGCOTVOOSG-UHFFFAOYSA-N
Compound name
5-methylpyrazine-2,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

74
Patents

182.03276 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.040036 134.0
[M+Na]+ 205.021978 143.1
[M-H]- 181.025484 133.1
[M+NH4]+ 200.066583 149.9
[M+K]+ 220.995918 141.5
[M+H-H2O]+ 165.030020 127.5
[M+HCOO]- 227.030961 152.8
[M+CH3COO]- 241.046611 176.3
[M+Na-2H]- 203.007426 138.5
[M]+ 182.03221142 134.3
[M]- 182.03330858 134.3
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