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

9
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

literature stripe

Patent stripe

patents stripe