CID 472191

Chembl432722

Structural Information

Molecular Formula
C8H11ClN5O4P
SMILES
C1=NC2=C(N=C(N=C2N1CCOCP(=O)(O)O)Cl)N
InChI
InChI=1S/C8H11ClN5O4P/c9-8-12-6(10)5-7(13-8)14(3-11-5)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,10,12,13)(H2,15,16,17)
InChIKey
ZDHWFBDIRXPDEX-UHFFFAOYSA-N
Compound name
2-(6-amino-2-chloropurin-9-yl)ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.0237 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.03098 162.8
[M+Na]+ 330.01292 173.2
[M-H]- 306.01642 159.3
[M+NH4]+ 325.05752 174.9
[M+K]+ 345.98686 169.3
[M+H-H2O]+ 290.02096 153.1
[M+HCOO]- 352.02190 181.2
[M+CH3COO]- 366.03755 198.5
[M+Na-2H]- 327.99837 166.3
[M]+ 307.02315 167.8
[M]- 307.02425 167.8
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.