CID 3003387

[(1r,3e)-3-[(6-aminopurin-9-yl)methylene]-2,2-difluoro-cyclopropyl]methanol

Structural Information

Molecular Formula
C10H9F2N5O
SMILES
C1=NC(=C2C(=N1)N(C=N2)/C=C/3\[C@@H](C3(F)F)CO)N
InChI
InChI=1S/C10H9F2N5O/c11-10(12)5(6(10)2-18)1-17-4-16-7-8(13)14-3-15-9(7)17/h1,3-4,6,18H,2H2,(H2,13,14,15)/b5-1+/t6-/m0/s1
InChIKey
IZZOLBHNOAONFU-SDMOAQIZSA-N
Compound name
[(1R,3E)-3-[(6-aminopurin-9-yl)methylidene]-2,2-difluorocyclopropyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

253.07751 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.08479 159.5
[M+Na]+ 276.06673 174.3
[M-H]- 252.07023 159.8
[M+NH4]+ 271.11133 170.8
[M+K]+ 292.04067 166.4
[M+H-H2O]+ 236.07477 150.3
[M+HCOO]- 298.07571 177.8
[M+CH3COO]- 312.09136 170.6
[M+Na-2H]- 274.05218 164.0
[M]+ 253.07696 160.8
[M]- 253.07806 160.8
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.