CID 391259

Nsc690198

Structural Information

Molecular Formula
C11H12F3N5O3
SMILES
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)(CO)C(F)(F)F)O
InChI
InChI=1S/C11H12F3N5O3/c12-11(13,14)10(2-20)5(21)1-6(22-10)19-4-18-7-8(15)16-3-17-9(7)19/h3-6,20-21H,1-2H2,(H2,15,16,17)
InChIKey
IQGMYMIBXWUAMJ-UHFFFAOYSA-N
Compound name
5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-2-(trifluoromethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.08923 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.09651 164.6
[M+Na]+ 342.07845 175.8
[M-H]- 318.08195 162.8
[M+NH4]+ 337.12305 177.4
[M+K]+ 358.05239 172.1
[M+H-H2O]+ 302.08649 155.2
[M+HCOO]- 364.08743 177.0
[M+CH3COO]- 378.10308 200.6
[M+Na-2H]- 340.06390 167.9
[M]+ 319.08868 161.7
[M]- 319.08978 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.