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]+ 283.11894 164.4
[M+Na]+ 305.10088 174.0
[M-H]- 281.10438 164.8
[M+NH4]+ 300.14548 176.0
[M+K]+ 321.07482 167.0
[M+H-H2O]+ 265.10892 154.7
[M+HCOO]- 327.10986 181.7
[M+CH3COO]- 341.12551 174.5
[M+Na-2H]- 303.08633 169.6
[M]+ 282.11111 164.6
[M]- 282.11221 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.