CID 3011382

5-choro-pmeo-dapy

Structural Information

Molecular Formula
C7H12ClN4O5P
SMILES
C(COC1=NC(=NC(=C1Cl)N)N)OCP(=O)(O)O
InChI
InChI=1S/C7H12ClN4O5P/c8-4-5(9)11-7(10)12-6(4)17-2-1-16-3-18(13,14)15/h1-3H2,(H2,13,14,15)(H4,9,10,11,12)
InChIKey
QBUGISJBWNVBKD-UHFFFAOYSA-N
Compound name
2-(2,6-diamino-5-chloropyrimidin-4-yl)oxyethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

13
Patents

298.02338 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.03066 159.6
[M+Na]+ 321.01260 167.7
[M-H]- 297.01610 156.7
[M+NH4]+ 316.05720 171.4
[M+K]+ 336.98654 164.8
[M+H-H2O]+ 281.02064 150.9
[M+HCOO]- 343.02158 180.0
[M+CH3COO]- 357.03723 199.7
[M+Na-2H]- 318.99805 161.7
[M]+ 298.02283 162.4
[M]- 298.02393 162.4
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