CID 135409036

Nsc655357

Structural Information

Molecular Formula
C7H12N5O7P
SMILES
C(COCP(=O)(O)O)NC1=C(C(=O)NC(=N1)N)[N+](=O)[O-]
InChI
InChI=1S/C7H12N5O7P/c8-7-10-5(4(12(14)15)6(13)11-7)9-1-2-19-3-20(16,17)18/h1-3H2,(H2,16,17,18)(H4,8,9,10,11,13)
InChIKey
UWRDMNZJYKGWRP-UHFFFAOYSA-N
Compound name
2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.04742 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.05470 155.8
[M+Na]+ 332.03664 160.9
[M-H]- 308.04014 152.3
[M+NH4]+ 327.08124 164.4
[M+K]+ 348.01058 155.0
[M+H-H2O]+ 292.04468 150.5
[M+HCOO]- 354.04562 180.9
[M+CH3COO]- 368.06127 193.8
[M+Na-2H]- 330.02209 163.1
[M]+ 309.04687 153.2
[M]- 309.04797 153.2
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

No patent data available for this compound.