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 172.9
[M+Na]+ 332.11182 188.2
[M-H]- 308.11532 176.6
[M+NH4]+ 327.15642 186.7
[M+K]+ 348.08576 180.7
[M+H-H2O]+ 292.11986 163.8
[M+HCOO]- 354.12080 192.7
[M+CH3COO]- 368.13645 185.0
[M+Na-2H]- 330.09727 176.1
[M]+ 309.12205 179.1
[M]- 309.12315 179.1
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.