CID 11695130

(e)-4-(6-chloropurin-9-yl)-2-phenyl-but-2-en-1-ol

Structural Information

Molecular Formula
C15H13ClN4O
SMILES
C1=CC=C(C=C1)/C(=C\CN2C=NC3=C2N=CN=C3Cl)/CO
InChI
InChI=1S/C15H13ClN4O/c16-14-13-15(18-9-17-14)20(10-19-13)7-6-12(8-21)11-4-2-1-3-5-11/h1-6,9-10,21H,7-8H2/b12-6-
InChIKey
PVDRQIWKHLZTPY-SDQBBNPISA-N
Compound name
(E)-4-(6-chloropurin-9-yl)-2-phenylbut-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.0778 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08508 167.0
[M+Na]+ 323.06702 177.6
[M-H]- 299.07052 168.2
[M+NH4]+ 318.11162 179.5
[M+K]+ 339.04096 169.9
[M+H-H2O]+ 283.07506 157.0
[M+HCOO]- 345.07600 180.7
[M+CH3COO]- 359.09165 177.5
[M+Na-2H]- 321.05247 172.1
[M]+ 300.07725 170.2
[M]- 300.07835 170.2
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.