CID 3067302

Brn 0937164

Structural Information

Molecular Formula
C8H13N3O8P2
SMILES
COP(=O)(C1=NC(=NC=C1[N+](=O)[O-])P(=O)(OC)OC)OC
InChI
InChI=1S/C8H13N3O8P2/c1-16-20(14,17-2)7-6(11(12)13)5-9-8(10-7)21(15,18-3)19-4/h5H,1-4H3
InChIKey
NDVHKTPXXJTDNB-UHFFFAOYSA-N
Compound name
2,4-bis(dimethoxyphosphoryl)-5-nitropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.0178 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.02508 164.9
[M+Na]+ 364.00702 171.5
[M-H]- 340.01052 165.1
[M+NH4]+ 359.05162 182.2
[M+K]+ 379.98096 169.5
[M+H-H2O]+ 324.01506 157.7
[M+HCOO]- 386.01600 200.8
[M+CH3COO]- 400.03165 202.6
[M+Na-2H]- 361.99247 174.1
[M]+ 341.01725 172.4
[M]- 341.01835 172.4
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.