CID 839546

85592-12-7

Structural Information

Molecular Formula

C₁₅H₁₃N₅O₂

SMILES

CC1=CN2C3=C(N=C2N1C4=CC=CC=C4)N(C(=O)NC3=O)C

InChI

InChI=1S/C15H13N5O2/c1-9-8-19-11-12(18(2)15(22)17-13(11)21)16-14(19)20(9)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,17,21,22)

InChIKey

UZIMMJMXSWGJRN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 295.10693 Da
Monoisotopic Mass: 2.4
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]+	296.114206	168.4
[M+Na]+	318.096148	184.3
[M-H]-	294.099654	172.4
[M+NH4]+	313.140753	182.8
[M+K]+	334.070088	177.0
[M+H-H2O]+	278.104190	159.5
[M+HCOO]-	340.105131	188.6
[M+CH3COO]-	354.120781	181.0
[M+Na-2H]-	316.081596	172.1
[M]+	295.10638142	174.4
[M]-	295.10747858	174.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.