CID 535972

4,6-dimethyl-3-nitropyridin-2(1h)-one

Structural Information

Molecular Formula
C7H8N2O3
SMILES
CC1=CC(=C(C(=O)N1)[N+](=O)[O-])C
InChI
InChI=1S/C7H8N2O3/c1-4-3-5(2)8-7(10)6(4)9(11)12/h3H,1-2H3,(H,8,10)
InChIKey
NACUUHJKIYEVFA-UHFFFAOYSA-N
Compound name
4,6-dimethyl-3-nitro-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

168.0535 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.060776 129.5
[M+Na]+ 191.042718 139.3
[M-H]- 167.046224 131.7
[M+NH4]+ 186.087323 147.9
[M+K]+ 207.016658 132.9
[M+H-H2O]+ 151.050760 128.5
[M+HCOO]- 213.051701 153.6
[M+CH3COO]- 227.067351 170.9
[M+Na-2H]- 189.028166 137.5
[M]+ 168.05295142 128.1
[M]- 168.05404858 128.1
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