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

literature stripe

Patent stripe

patents stripe