CID 513616

9-(2-phosphonylethyl)adenine

Structural Information

Molecular Formula
C7H10N5O3P
SMILES
C1=NC(=C2C(=N1)N(C=N2)CCP(=O)(O)O)N
InChI
InChI=1S/C7H10N5O3P/c8-6-5-7(10-3-9-6)12(4-11-5)1-2-16(13,14)15/h3-4H,1-2H2,(H2,8,9,10)(H2,13,14,15)
InChIKey
OXYSRCXQHPMVRB-UHFFFAOYSA-N
Compound name
2-(6-aminopurin-9-yl)ethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.05212 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.05940 152.7
[M+Na]+ 266.04134 162.3
[M-H]- 242.04484 148.9
[M+NH4]+ 261.08594 166.2
[M+K]+ 282.01528 159.3
[M+H-H2O]+ 226.04938 142.6
[M+HCOO]- 288.05032 175.8
[M+CH3COO]- 302.06597 188.3
[M+Na-2H]- 264.02679 157.2
[M]+ 243.05157 153.7
[M]- 243.05267 153.7
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

No patent data available for this compound.