CID 493015

[(2s,4r)-4-(6-chloropurin-9-yl)-2-bicyclo[3.1.0]hexanyl]methanol

Structural Information

Molecular Formula
C12H13ClN4O
SMILES
C1[C@@H](C2CC2[C@@H]1N3C=NC4=C3N=CN=C4Cl)CO
InChI
InChI=1S/C12H13ClN4O/c13-11-10-12(15-4-14-11)17(5-16-10)9-1-6(3-18)7-2-8(7)9/h4-9,18H,1-3H2/t6-,7?,8?,9-/m1/s1
InChIKey
RFEBROJHYOFWHR-MDVIFZSFSA-N
Compound name
[(2S,4R)-4-(6-chloropurin-9-yl)-2-bicyclo[3.1.0]hexanyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

264.0778 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.08508 166.8
[M+Na]+ 287.06702 180.8
[M-H]- 263.07052 169.8
[M+NH4]+ 282.11162 179.4
[M+K]+ 303.04096 172.5
[M+H-H2O]+ 247.07506 158.7
[M+HCOO]- 309.07600 180.2
[M+CH3COO]- 323.09165 177.8
[M+Na-2H]- 285.05247 168.4
[M]+ 264.07725 172.1
[M]- 264.07835 172.1
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.