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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	310.129876	172.9
[M+Na]+	332.111818	188.2
[M-H]-	308.115324	176.6
[M+NH4]+	327.156423	186.7
[M+K]+	348.085758	180.7
[M+H-H2O]+	292.119860	163.8
[M+HCOO]-	354.120801	192.7
[M+CH3COO]-	368.136451	185.0
[M+Na-2H]-	330.097266	176.1
[M]+	309.12205142	179.1
[M]-	309.12314858	179.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.