CID 135429702

9-[(e)-4-hydroxy-3-methyl-but-2-enyl]-1h-purin-6-one

Structural Information

Molecular Formula
C10H12N4O2
SMILES
C/C(=C\CN1C=NC2=C1N=CNC2=O)/CO
InChI
InChI=1S/C10H12N4O2/c1-7(4-15)2-3-14-6-13-8-9(14)11-5-12-10(8)16/h2,5-6,15H,3-4H2,1H3,(H,11,12,16)/b7-2+
InChIKey
MPPCAUUEUSRBHB-FARCUNLSSA-N
Compound name
9-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

220.09602 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.10330 148.4
[M+Na]+ 243.08524 159.1
[M-H]- 219.08874 145.8
[M+NH4]+ 238.12984 163.2
[M+K]+ 259.05918 154.0
[M+H-H2O]+ 203.09328 140.4
[M+HCOO]- 265.09422 166.2
[M+CH3COO]- 279.10987 182.6
[M+Na-2H]- 241.07069 153.8
[M]+ 220.09547 149.5
[M]- 220.09657 149.5
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.