CID 17887830

3-methoxy-5-methylpyrazine-2-carboxylic acid

Structural Information

Molecular Formula
C7H8N2O3
SMILES
CC1=CN=C(C(=N1)OC)C(=O)O
InChI
InChI=1S/C7H8N2O3/c1-4-3-8-5(7(10)11)6(9-4)12-2/h3H,1-2H3,(H,10,11)
InChIKey
XJLYFJJHSHSIJF-UHFFFAOYSA-N
Compound name
3-methoxy-5-methylpyrazine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

168.0535 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.060776 131.9
[M+Na]+ 191.042718 141.5
[M-H]- 167.046224 132.2
[M+NH4]+ 186.087323 149.3
[M+K]+ 207.016658 140.4
[M+H-H2O]+ 151.050760 125.2
[M+HCOO]- 213.051701 152.9
[M+CH3COO]- 227.067351 176.5
[M+Na-2H]- 189.028166 138.1
[M]+ 168.05295142 134.0
[M]- 168.05404858 134.0
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

patents stripe