CID 467616

Chembl19604

Structural Information

Molecular Formula
C16H12N4O
SMILES
C1=CC=C(C=C1)CN2C=NC3=C(N=CN=C32)C4=CC=CO4
InChI
InChI=1S/C16H12N4O/c1-2-5-12(6-3-1)9-20-11-19-15-14(13-7-4-8-21-13)17-10-18-16(15)20/h1-8,10-11H,9H2
InChIKey
HSSJKZDDRMNWEO-UHFFFAOYSA-N
Compound name
9-benzyl-6-(furan-2-yl)purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

276.1011 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10838 160.0
[M+Na]+ 299.09032 171.2
[M-H]- 275.09382 167.2
[M+NH4]+ 294.13492 173.5
[M+K]+ 315.06426 166.6
[M+H-H2O]+ 259.09836 149.7
[M+HCOO]- 321.09930 181.6
[M+CH3COO]- 335.11495 172.6
[M+Na-2H]- 297.07577 165.7
[M]+ 276.10055 163.7
[M]- 276.10165 163.7
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

patents stripe