CID 39869782

6-methyl-2-(3-nitrophenyl)pyrimidin-1-ium-1-olate

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]+ 232.07167 150.7
[M+Na]+ 254.05361 158.4
[M-H]- 230.05711 154.2
[M+NH4]+ 249.09821 163.6
[M+K]+ 270.02755 146.3
[M+H-H2O]+ 214.06165 151.3
[M+HCOO]- 276.06259 172.9
[M+CH3COO]- 290.07824 177.3
[M+Na-2H]- 252.03906 160.8
[M]+ 231.06384 146.9
[M]- 231.06494 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.