CID 89097

3-methyl-5-nitro-2-pyridone

Structural Information

Molecular Formula
C6H6N2O3
SMILES
CC1=CC(=CNC1=O)[N+](=O)[O-]
InChI
InChI=1S/C6H6N2O3/c1-4-2-5(8(10)11)3-7-6(4)9/h2-3H,1H3,(H,7,9)
InChIKey
FPTYZBDNBMVYCL-UHFFFAOYSA-N
Compound name
3-methyl-5-nitro-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

170
Patents

154.03784 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.045116 125.3
[M+Na]+ 177.027058 134.5
[M-H]- 153.030564 127.2
[M+NH4]+ 172.071663 143.9
[M+K]+ 193.000998 128.4
[M+H-H2O]+ 137.035100 124.2
[M+HCOO]- 199.036041 149.7
[M+CH3COO]- 213.051691 166.6
[M+Na-2H]- 175.012506 134.4
[M]+ 154.03729142 123.1
[M]- 154.03838858 123.1
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