CID 218072

40171-65-1

Structural Information

Molecular Formula

C₁₆H₁₉N₅O₂

SMILES

CCN(CC1=CC=CC=C1)C2=NC3=C(N2)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C16H19N5O2/c1-4-21(10-11-8-6-5-7-9-11)15-17-12-13(18-15)19(2)16(23)20(3)14(12)22/h5-9H,4,10H2,1-3H3,(H,17,18)

InChIKey

UOQVSFHRDFGMBX-UHFFFAOYSA-N

Compound name

8-[benzyl(ethyl)amino]-1,3-dimethyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 313.15387 Da
Monoisotopic Mass: 1.9
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]+	314.161146	173.9
[M+Na]+	336.143088	185.6
[M-H]-	312.146594	177.9
[M+NH4]+	331.187693	186.1
[M+K]+	352.117028	179.9
[M+H-H2O]+	296.151130	163.8
[M+HCOO]-	358.152071	194.8
[M+CH3COO]-	372.167721	210.7
[M+Na-2H]-	334.128536	177.7
[M]+	313.15332142	178.7
[M]-	313.15441858	178.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.