CID 4095

Methadone

Structural Information

Molecular Formula

C₂₁H₂₇NO

SMILES

CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2

InChI

InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3

InChIKey

USSIQXCVUWKGNF-UHFFFAOYSA-N

Compound name

6-(dimethylamino)-4,4-diphenylheptan-3-one

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 14282
References: 100613
Patents: 309.20926 Da
Monoisotopic Mass: 3.9
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]+	310.216536	177.7
[M+Na]+	332.198478	180.6
[M-H]-	308.201984	184.5
[M+NH4]+	327.243083	192.0
[M+K]+	348.172418	177.8
[M+H-H2O]+	292.206520	169.2
[M+HCOO]-	354.207461	198.0
[M+CH3COO]-	368.223111	214.5
[M+Na-2H]-	330.183926	179.9
[M]+	309.20871142	178.7
[M]-	309.20980858	178.7

Literature stripe

literature stripe

Patent stripe

patents stripe