CID 471288

9-[2-(phosphonofluoromethoxy)ethyl]adenine

Structural Information

Molecular Formula
C8H11FN5O4P
SMILES
C1=NC(=C2C(=N1)N(C=N2)CCOC(F)P(=O)(O)O)N
InChI
InChI=1S/C8H11FN5O4P/c9-8(19(15,16)17)18-2-1-14-4-13-5-6(10)11-3-12-7(5)14/h3-4,8H,1-2H2,(H2,10,11,12)(H2,15,16,17)
InChIKey
HCAAEKPDXMNHQK-UHFFFAOYSA-N
Compound name
[2-(6-aminopurin-9-yl)ethoxy-fluoromethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.05328 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.06056 160.6
[M+Na]+ 314.04250 169.2
[M-H]- 290.04600 155.5
[M+NH4]+ 309.08710 172.0
[M+K]+ 330.01644 166.8
[M+H-H2O]+ 274.05054 149.5
[M+HCOO]- 336.05148 181.7
[M+CH3COO]- 350.06713 197.1
[M+Na-2H]- 312.02795 163.5
[M]+ 291.05273 161.7
[M]- 291.05383 161.7
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

No patent data available for this compound.