CID 472757

Chembl19864

Structural Information

Molecular Formula
C16H15ClN4O
SMILES
CCOC(=C)C1=C2C(=NC=N1)N(C(=N2)Cl)CC3=CC=CC=C3
InChI
InChI=1S/C16H15ClN4O/c1-3-22-11(2)13-14-15(19-10-18-13)21(16(17)20-14)9-12-7-5-4-6-8-12/h4-8,10H,2-3,9H2,1H3
InChIKey
HUWNBPAAUIGDPW-UHFFFAOYSA-N
Compound name
9-benzyl-8-chloro-6-(1-ethoxyethenyl)purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.09344 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.10072 171.9
[M+Na]+ 337.08266 183.2
[M-H]- 313.08616 174.6
[M+NH4]+ 332.12726 184.7
[M+K]+ 353.05660 176.2
[M+H-H2O]+ 297.09070 161.5
[M+HCOO]- 359.09164 186.6
[M+CH3COO]- 373.10729 182.8
[M+Na-2H]- 335.06811 176.0
[M]+ 314.09289 177.7
[M]- 314.09399 177.7
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.