CID 6334919

(2,6-diamino-5-nitropyrimidin-4-yl)(2-((hydrohydroxyphosphoryl)methoxy)prop-2-enyl)amine

Structural Information

Molecular Formula
C8H12N6O5P
SMILES
C=C(CNC1=NC(=NC(=C1[N+](=O)[O-])N)N)OC[P+](=O)O
InChI
InChI=1S/C8H11N6O5P/c1-4(19-3-20(17)18)2-11-7-5(14(15)16)6(9)12-8(10)13-7/h1-3H2,(H5-,9,10,11,12,13,17,18)/p+1
InChIKey
BUGZFVUNEYJEAJ-UHFFFAOYSA-O
Compound name
3-[(2,6-diamino-5-nitropyrimidin-4-yl)amino]prop-1-en-2-yloxymethyl-hydroxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.06067 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.06795 155.1
[M+Na]+ 326.04989 159.4
[M-H]- 302.05339 154.0
[M+NH4]+ 321.09449 164.4
[M+K]+ 342.02383 148.5
[M+H-H2O]+ 286.05793 151.8
[M+HCOO]- 348.05887 182.0
[M+CH3COO]- 362.07452 195.2
[M+Na-2H]- 324.03534 161.1
[M]+ 303.06012 150.1
[M]- 303.06122 150.1
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.