CID 941428

91456-80-3

Structural Information

Molecular Formula
C16H15N5O2
SMILES
CC1=CN2C3=C(N=C2N1CC4=CC=CC=C4)N(C(=O)NC3=O)C
InChI
InChI=1S/C16H15N5O2/c1-10-8-21-12-13(19(2)16(23)18-14(12)22)17-15(21)20(10)9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,18,22,23)
InChIKey
CCLSOXNLCYHQPK-UHFFFAOYSA-N
Compound name
6-benzyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.1226 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.12988 171.3
[M+Na]+ 332.11182 188.1
[M+NH4]+ 327.15642 177.4
[M+K]+ 348.08576 184.9
[M-H]- 308.11532 172.7
[M+Na-2H]- 330.09727 177.5
[M]+ 309.12205 174.1
[M]- 309.12315 174.1
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

No patent data available for this compound.