CID 135418567

14013-11-7

Structural Information

Molecular Formula
C12H10N4O
SMILES
C1=CC=C(C=C1)CN2C=NC3=C2N=CNC3=O
InChI
InChI=1S/C12H10N4O/c17-12-10-11(13-7-14-12)16(8-15-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,14,17)
InChIKey
FEHXCQIELXUATK-UHFFFAOYSA-N
Compound name
9-benzyl-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

43
Patents

226.08546 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.09274 148.2
[M+Na]+ 249.07468 159.8
[M-H]- 225.07818 150.2
[M+NH4]+ 244.11928 163.1
[M+K]+ 265.04862 153.7
[M+H-H2O]+ 209.08272 138.7
[M+HCOO]- 271.08366 168.7
[M+CH3COO]- 285.09931 160.6
[M+Na-2H]- 247.06013 156.5
[M]+ 226.08491 149.2
[M]- 226.08601 149.2
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