CID 470296

Chembl19824

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.