CID 19527

Fenethylline

Structural Information

Molecular Formula

C₁₈H₂₃N₅O₂

SMILES

CC(CC1=CC=CC=C1)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3

InChIKey

NMCHYWGKBADVMK-UHFFFAOYSA-N

Compound name

1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 53
References: 2452
Patents: 341.18518 Da
Monoisotopic Mass: 1.4
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]+	342.19246	182.8
[M+Na]+	364.17440	193.5
[M-H]-	340.17790	186.4
[M+NH4]+	359.21900	193.9
[M+K]+	380.14834	187.4
[M+H-H2O]+	324.18244	172.3
[M+HCOO]-	386.18338	202.9
[M+CH3COO]-	400.19903	216.5
[M+Na-2H]-	362.15985	185.6
[M]+	341.18463	188.2
[M]-	341.18573	188.2

Literature stripe

literature stripe

Patent stripe

patents stripe