CID 5271677

2-[2-amino-6-(methylamino)purin-9-yl]ethoxymethylphosphonic acid

Structural Information

Molecular Formula
C9H15N6O4P
SMILES
CNC1=C2C(=NC(=N1)N)N(C=N2)CCOCP(=O)(O)O
InChI
InChI=1S/C9H15N6O4P/c1-11-7-6-8(14-9(10)13-7)15(4-12-6)2-3-19-5-20(16,17)18/h4H,2-3,5H2,1H3,(H2,16,17,18)(H3,10,11,13,14)
InChIKey
QTIICEXEWZIAEF-UHFFFAOYSA-N
Compound name
2-[2-amino-6-(methylamino)purin-9-yl]ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

302.08923 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.09651 166.1
[M+Na]+ 325.07845 174.3
[M-H]- 301.08195 162.4
[M+NH4]+ 320.12305 177.0
[M+K]+ 341.05239 171.7
[M+H-H2O]+ 285.08649 155.4
[M+HCOO]- 347.08743 189.7
[M+CH3COO]- 361.10308 203.3
[M+Na-2H]- 323.06390 170.1
[M]+ 302.08868 168.7
[M]- 302.08978 168.7
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