CID 469073

Schembl30040345

Structural Information

Molecular Formula
C12H13ClN4O
SMILES
C1C=C[C@@H](C[C@@H]1CO)N2C=NC3=C2N=CN=C3Cl
InChI
InChI=1S/C12H13ClN4O/c13-11-10-12(15-6-14-11)17(7-16-10)9-3-1-2-8(4-9)5-18/h1,3,6-9,18H,2,4-5H2/t8-,9+/m1/s1
InChIKey
UGOWXKRAJKHQPX-BDAKNGLRSA-N
Compound name
[(1R,5R)-5-(6-chloropurin-9-yl)cyclohex-3-en-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

264.0778 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.08508 157.7
[M+Na]+ 287.06702 168.4
[M-H]- 263.07052 158.8
[M+NH4]+ 282.11162 171.9
[M+K]+ 303.04096 162.0
[M+H-H2O]+ 247.07506 148.1
[M+HCOO]- 309.07600 170.3
[M+CH3COO]- 323.09165 168.7
[M+Na-2H]- 285.05247 162.5
[M]+ 264.07725 158.8
[M]- 264.07835 158.8
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

patents stripe