CID 494906

Nsc636181

Structural Information

Molecular Formula
C11H11F2N5O2
SMILES
COC(=O)C1CC(C1N2C=NC3=C(N=CN=C32)N)(F)F
InChI
InChI=1S/C11H11F2N5O2/c1-20-10(19)5-2-11(12,13)7(5)18-4-17-6-8(14)15-3-16-9(6)18/h3-5,7H,2H2,1H3,(H2,14,15,16)
InChIKey
OYRJSHZIZMCVMO-UHFFFAOYSA-N
Compound name
methyl 2-(6-aminopurin-9-yl)-3,3-difluorocyclobutane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.08807 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09535 162.9
[M+Na]+ 306.07729 173.2
[M-H]- 282.08079 163.5
[M+NH4]+ 301.12189 171.6
[M+K]+ 322.05123 172.3
[M+H-H2O]+ 266.08533 147.6
[M+HCOO]- 328.08627 179.4
[M+CH3COO]- 342.10192 203.9
[M+Na-2H]- 304.06274 165.7
[M]+ 283.08752 171.6
[M]- 283.08862 171.6
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.