CID 3011010

Schembl9417171

Structural Information

Molecular Formula
C8H11ClN5O5P
SMILES
C1=NC2=C(N1OCCOCP(=O)(O)O)N=C(N=C2Cl)N
InChI
InChI=1S/C8H11ClN5O5P/c9-6-5-7(13-8(10)12-6)14(3-11-5)19-2-1-18-4-20(15,16)17/h3H,1-2,4H2,(H2,10,12,13)(H2,15,16,17)
InChIKey
XCJVVNCBVZHFRL-UHFFFAOYSA-N
Compound name
2-(2-amino-6-chloropurin-9-yl)oxyethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

323.01865 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.02593 163.9
[M+Na]+ 346.00787 174.0
[M-H]- 322.01137 160.4
[M+NH4]+ 341.05247 175.2
[M+K]+ 361.98181 170.8
[M+H-H2O]+ 306.01591 154.1
[M+HCOO]- 368.01685 182.5
[M+CH3COO]- 382.03250 200.8
[M+Na-2H]- 343.99332 167.9
[M]+ 323.01810 170.2
[M]- 323.01920 170.2
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

patents stripe