CID 39869782

210036-45-6

Structural Information

Molecular Formula
C11H9N3O3
SMILES
CC1=[N+](C(=NC=C1)C2=CC(=CC=C2)[N+](=O)[O-])[O-]
InChI
InChI=1S/C11H9N3O3/c1-8-5-6-12-11(13(8)15)9-3-2-4-10(7-9)14(16)17/h2-7H,1H3
InChIKey
OQSQIMJVHWOCMG-UHFFFAOYSA-N
Compound name
6-methyl-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.06439 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.071666 150.7
[M+Na]+ 254.053608 158.4
[M-H]- 230.057114 154.2
[M+NH4]+ 249.098213 163.6
[M+K]+ 270.027548 146.3
[M+H-H2O]+ 214.061650 151.3
[M+HCOO]- 276.062591 172.9
[M+CH3COO]- 290.078241 177.3
[M+Na-2H]- 252.039056 160.8
[M]+ 231.06384142 146.9
[M]- 231.06493858 146.9
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.