CID 85139

4,6-dimethoxy-5-nitropyrimidine

Structural Information

Molecular Formula
C6H7N3O4
SMILES
COC1=C(C(=NC=N1)OC)[N+](=O)[O-]
InChI
InChI=1S/C6H7N3O4/c1-12-5-4(9(10)11)6(13-2)8-3-7-5/h3H,1-2H3
InChIKey
VPNSJECDVDBDTA-UHFFFAOYSA-N
Compound name
4,6-dimethoxy-5-nitropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

185.04366 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.05094 133.1
[M+Na]+ 208.03288 142.3
[M-H]- 184.03638 135.0
[M+NH4]+ 203.07748 149.7
[M+K]+ 224.00682 138.0
[M+H-H2O]+ 168.04092 130.5
[M+HCOO]- 230.04186 157.7
[M+CH3COO]- 244.05751 175.4
[M+Na-2H]- 206.01833 143.1
[M]+ 185.04311 135.2
[M]- 185.04421 135.2
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.