CID 135429703

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

Structural Information

Molecular Formula
C15H14N4O2
SMILES
C1=CC=C(C=C1)/C(=C\CN2C=NC3=C2N=CNC3=O)/CO
InChI
InChI=1S/C15H14N4O2/c20-8-12(11-4-2-1-3-5-11)6-7-19-10-18-13-14(19)16-9-17-15(13)21/h1-6,9-10,20H,7-8H2,(H,16,17,21)/b12-6-
InChIKey
QEXYDUMAZASQTA-SDQBBNPISA-N
Compound name
9-[(E)-4-hydroxy-3-phenylbut-2-enyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.11166 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.118936 164.4
[M+Na]+ 305.100878 174.0
[M-H]- 281.104384 164.8
[M+NH4]+ 300.145483 176.0
[M+K]+ 321.074818 167.0
[M+H-H2O]+ 265.108920 154.7
[M+HCOO]- 327.109861 181.7
[M+CH3COO]- 341.125511 174.5
[M+Na-2H]- 303.086326 169.6
[M]+ 282.11111142 164.6
[M]- 282.11220858 164.6
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.