CID 1712533

60923-20-8

Structural Information

Molecular Formula
C7H6N2O5
SMILES
COC(=O)C1=[N+](C=CC(=C1)[N+](=O)[O-])[O-]
InChI
InChI=1S/C7H6N2O5/c1-14-7(10)6-4-5(9(12)13)2-3-8(6)11/h2-4H,1H3
InChIKey
FWXJLEXAELCZOA-UHFFFAOYSA-N
Compound name
methyl 4-nitro-1-oxidopyridin-1-ium-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.02766 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.034936 139.7
[M+Na]+ 221.016878 147.4
[M-H]- 197.020384 141.5
[M+NH4]+ 216.061483 155.4
[M+K]+ 236.990818 138.0
[M+H-H2O]+ 181.024920 142.6
[M+HCOO]- 243.025861 162.9
[M+CH3COO]- 257.041511 168.4
[M+Na-2H]- 219.002326 148.8
[M]+ 198.02711142 137.6
[M]- 198.02820858 137.6
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.