CID 216340

161559-33-7

Structural Information

Molecular Formula

C₁₆H₁₉N₅O₂

SMILES

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

InChI

InChI=1S/C16H19N5O2/c1-18(12-7-5-4-6-8-12)9-10-21-11-17-14-13(21)15(22)20(3)16(23)19(14)2/h4-8,11H,9-10H2,1-3H3

InChIKey

DJMOXMNDXFFONV-UHFFFAOYSA-N

Compound name

1,3-dimethyl-7-[2-(N-methylanilino)ethyl]purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5657
Patents: 313.15387 Da
Monoisotopic Mass: 1.3
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]+	314.161146	173.5
[M+Na]+	336.143088	185.6
[M-H]-	312.146594	178.8
[M+NH4]+	331.187693	186.4
[M+K]+	352.117028	180.7
[M+H-H2O]+	296.151130	163.1
[M+HCOO]-	358.152071	195.8
[M+CH3COO]-	372.167721	213.0
[M+Na-2H]-	334.128536	177.7
[M]+	313.15332142	180.1
[M]-	313.15441858	180.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe