CID 467618

1-(9-benzylpurin-6-yl)ethanone

Structural Information

Molecular Formula
C14H12N4O
SMILES
CC(=O)C1=C2C(=NC=N1)N(C=N2)CC3=CC=CC=C3
InChI
InChI=1S/C14H12N4O/c1-10(19)12-13-14(16-8-15-12)18(9-17-13)7-11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3
InChIKey
HQHRLHYIYCJQLV-UHFFFAOYSA-N
Compound name
1-(9-benzylpurin-6-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

252.1011 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10838 156.7
[M+Na]+ 275.09032 167.5
[M-H]- 251.09382 159.8
[M+NH4]+ 270.13492 171.0
[M+K]+ 291.06426 162.3
[M+H-H2O]+ 235.09836 146.6
[M+HCOO]- 297.09930 177.0
[M+CH3COO]- 311.11495 168.7
[M+Na-2H]- 273.07577 163.2
[M]+ 252.10055 159.5
[M]- 252.10165 159.5
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.