CID 135471343

9-[5-(hydroxymethyl)cyclohex-2-en-1-yl]-9h-purin-6-ol

Structural Information

Molecular Formula
C12H14N4O2
SMILES
C1C=C[C@@H](C[C@@H]1CO)N2C=NC3=C2N=CNC3=O
InChI
InChI=1S/C12H14N4O2/c17-5-8-2-1-3-9(4-8)16-7-15-10-11(16)13-6-14-12(10)18/h1,3,6-9,17H,2,4-5H2,(H,13,14,18)/t8-,9+/m1/s1
InChIKey
OVCSHIOTYGDOAG-BDAKNGLRSA-N
Compound name
9-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.11168 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.11896 154.9
[M+Na]+ 269.10090 164.7
[M-H]- 245.10440 155.2
[M+NH4]+ 264.14550 168.3
[M+K]+ 285.07484 158.8
[M+H-H2O]+ 229.10894 145.6
[M+HCOO]- 291.10988 171.2
[M+CH3COO]- 305.12553 165.6
[M+Na-2H]- 267.08635 159.9
[M]+ 246.11113 153.1
[M]- 246.11223 153.1
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.