CID 39880

6-methyl-1-oxido-pyrazin-1-ium-2-carboxylic acid

Structural Information

Molecular Formula
C6H6N2O3
SMILES
CC1=CN=CC(=[N+]1[O-])C(=O)O
InChI
InChI=1S/C6H6N2O3/c1-4-2-7-3-5(6(9)10)8(4)11/h2-3H,1H3,(H,9,10)
InChIKey
DNRXJHATQULEHC-UHFFFAOYSA-N
Compound name
6-methyl-1-oxidopyrazin-1-ium-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

41
Patents

154.03784 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.045116 127.3
[M+Na]+ 177.027058 136.8
[M-H]- 153.030564 126.6
[M+NH4]+ 172.071663 144.3
[M+K]+ 193.000998 130.4
[M+H-H2O]+ 137.035100 126.0
[M+HCOO]- 199.036041 147.8
[M+CH3COO]- 213.051691 163.0
[M+Na-2H]- 175.012506 135.8
[M]+ 154.03729142 125.2
[M]- 154.03838858 125.2
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.