CID 3011520

[(1r,2s)-2-[(2-amino-6-chloro-purin-9-yl)methyl]-2-fluoro-cyclopropyl]methyl acetate

Structural Information

Molecular Formula
C12H13ClFN5O2
SMILES
CC(=O)OC[C@H]1C[C@]1(CN2C=NC3=C2N=C(N=C3Cl)N)F
InChI
InChI=1S/C12H13ClFN5O2/c1-6(20)21-3-7-2-12(7,14)4-19-5-16-8-9(13)17-11(15)18-10(8)19/h5,7H,2-4H2,1H3,(H2,15,17,18)/t7-,12-/m1/s1
InChIKey
LFHXEBHZGDFRTF-JMCQJSRRSA-N
Compound name
[(1R,2S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.0742 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.08148 173.3
[M+Na]+ 336.06342 187.1
[M-H]- 312.06692 175.4
[M+NH4]+ 331.10802 183.4
[M+K]+ 352.03736 179.9
[M+H-H2O]+ 296.07146 164.6
[M+HCOO]- 358.07240 187.9
[M+CH3COO]- 372.08805 183.8
[M+Na-2H]- 334.04887 176.2
[M]+ 313.07365 180.2
[M]- 313.07475 180.2
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.