CID 6334918

2-[(2,6-diamino-5-nitro-pyrimidin-4-yl)amino]ethoxymethylphosphinic acid

Structural Information

Molecular Formula
C7H12N6O5P
SMILES
C(COC[P+](=O)O)NC1=NC(=NC(=C1[N+](=O)[O-])N)N
InChI
InChI=1S/C7H11N6O5P/c8-5-4(13(14)15)6(12-7(9)11-5)10-1-2-18-3-19(16)17/h1-3H2,(H5-,8,9,10,11,12,16,17)/p+1
InChIKey
XJLVUWTVLNYLTC-UHFFFAOYSA-O
Compound name
2-[(2,6-diamino-5-nitropyrimidin-4-yl)amino]ethoxymethyl-hydroxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.06067 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.06795 151.2
[M+Na]+ 314.04989 155.9
[M-H]- 290.05339 150.1
[M+NH4]+ 309.09449 161.1
[M+K]+ 330.02383 145.2
[M+H-H2O]+ 274.05793 147.8
[M+HCOO]- 336.05887 179.2
[M+CH3COO]- 350.07452 192.7
[M+Na-2H]- 312.03534 158.9
[M]+ 291.06012 147.2
[M]- 291.06122 147.2
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.