CID 3069971

85592-05-8

Structural Information

Molecular Formula

C₁₈H₁₉N₅O₂

SMILES

CCCCN1C(=CN2C1=NC3=C2C(=O)NC(=O)N3C)C4=CC=CC=C4

InChI

InChI=1S/C18H19N5O2/c1-3-4-10-22-13(12-8-6-5-7-9-12)11-23-14-15(19-17(22)23)21(2)18(25)20-16(14)24/h5-9,11H,3-4,10H2,1-2H3,(H,20,24,25)

InChIKey

WFEZMDMNDVDXDW-UHFFFAOYSA-N

Compound name

6-butyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 3
Patents: 337.15387 Da
Monoisotopic Mass: 3.1
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]+	338.16115	181.7
[M+Na]+	360.14309	196.1
[M-H]-	336.14659	185.1
[M+NH4]+	355.18769	194.4
[M+K]+	376.11703	188.2
[M+H-H2O]+	320.15113	172.2
[M+HCOO]-	382.15207	200.8
[M+CH3COO]-	396.16772	192.9
[M+Na-2H]-	358.12854	183.9
[M]+	337.15332	188.5
[M]-	337.15442	188.5

Literature stripe

literature stripe

Patent stripe

patents stripe