CID 89791

22680-61-1

Structural Information

Molecular Formula

C₁₆H₁₉N₅O₂

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNCC3=CC=CC=C3

InChI

InChI=1S/C16H19N5O2/c1-19-14-13(15(22)20(2)16(19)23)21(11-18-14)9-8-17-10-12-6-4-3-5-7-12/h3-7,11,17H,8-10H2,1-2H3

InChIKey

YYJAAIPVBNSAGS-UHFFFAOYSA-N

Compound name

7-[2-(benzylamino)ethyl]-1,3-dimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 313.15387 Da
Monoisotopic Mass: 0.5
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	185.9
[M-H]-	312.146594	177.8
[M+NH4]+	331.187693	186.2
[M+K]+	352.117028	179.7
[M+H-H2O]+	296.151130	163.6
[M+HCOO]-	358.152071	195.8
[M+CH3COO]-	372.167721	185.4
[M+Na-2H]-	334.128536	178.8
[M]+	313.15332142	179.2
[M]-	313.15441858	179.2

Literature stripe

literature stripe

Patent stripe

patents stripe