CID 80492

6281-75-0

Structural Information

Molecular Formula
C9H9N3O4
SMILES
CC1=C(C(=C(C(=O)N1)C#N)COC)[N+](=O)[O-]
InChI
InChI=1S/C9H9N3O4/c1-5-8(12(14)15)7(4-16-2)6(3-10)9(13)11-5/h4H2,1-2H3,(H,11,13)
InChIKey
FDZPYSHPLURJEA-UHFFFAOYSA-N
Compound name
4-(methoxymethyl)-6-methyl-5-nitro-2-oxo-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

223.05931 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.06659 147.5
[M+Na]+ 246.04853 158.0
[M-H]- 222.05203 148.9
[M+NH4]+ 241.09313 161.7
[M+K]+ 262.02247 152.1
[M+H-H2O]+ 206.05657 138.7
[M+HCOO]- 268.05751 167.0
[M+CH3COO]- 282.07316 193.8
[M+Na-2H]- 244.03398 152.8
[M]+ 223.05876 142.9
[M]- 223.05986 142.9
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