CID 610077

Methadone n-oxide

Structural Information

Molecular Formula

C₂₁H₂₇NO₂

SMILES

CCC(=O)C(CC(C)[N+](C)(C)[O-])(C1=CC=CC=C1)C2=CC=CC=C2

InChI

InChI=1S/C21H27NO2/c1-5-20(23)21(16-17(2)22(3,4)24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3

InChIKey

JAGZVXZVPUWAKA-UHFFFAOYSA-N

Compound name

N,N-dimethyl-5-oxo-4,4-diphenylheptan-2-amine oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 325.2042 Da
Monoisotopic Mass: 3.4
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]+	326.211476	178.0
[M+Na]+	348.193418	180.7
[M-H]-	324.196924	183.6
[M+NH4]+	343.238023	191.0
[M+K]+	364.167358	172.7
[M+H-H2O]+	308.201460	175.0
[M+HCOO]-	370.202401	196.8
[M+CH3COO]-	384.218051	206.0
[M+Na-2H]-	346.178866	184.3
[M]+	325.20365142	176.4
[M]-	325.20474858	176.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe