CID 71646

Dimabefylline

Structural Information

Molecular Formula

C₁₆H₁₉N₅O₂

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3=CC=C(C=C3)N(C)C

InChI

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

InChIKey

VUCZRCBQVXTIIV-UHFFFAOYSA-N

Compound name

7-[[4-(dimethylamino)phenyl]methyl]-1,3-dimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 70
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	174.0
[M+Na]+	336.143088	187.0
[M-H]-	312.146594	179.7
[M+NH4]+	331.187693	187.3
[M+K]+	352.117028	182.1
[M+H-H2O]+	296.151130	163.9
[M+HCOO]-	358.152071	196.3
[M+CH3COO]-	372.167721	214.3
[M+Na-2H]-	334.128536	177.4
[M]+	313.15332142	181.0
[M]-	313.15441858	181.0

Literature stripe

literature stripe

Patent stripe

patents stripe