CID 3621236

14150-94-8

Structural Information

Molecular Formula
C6H5N3O5
SMILES
CN1C=C(C=C(C1=O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H5N3O5/c1-7-3-4(8(11)12)2-5(6(7)10)9(13)14/h2-3H,1H3
InChIKey
QARVELJVEBLWGK-UHFFFAOYSA-N
Compound name
1-methyl-3,5-dinitropyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

471
Patents

199.02292 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.030196 136.1
[M+Na]+ 222.012138 144.7
[M-H]- 198.015644 139.6
[M+NH4]+ 217.056743 152.2
[M+K]+ 237.986078 135.6
[M+H-H2O]+ 182.020180 138.7
[M+HCOO]- 244.021121 162.1
[M+CH3COO]- 258.036771 173.4
[M+Na-2H]- 219.997586 146.1
[M]+ 199.02237142 134.4
[M]- 199.02346858 134.4
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