CID 10072

Isomethadone

Structural Information

Molecular Formula

C₂₁H₂₇NO

SMILES

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

InChI

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

InChIKey

IFKPLJWIEQBPGG-UHFFFAOYSA-N

Compound name

6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 11
References: 11086
Patents: 309.20926 Da
Monoisotopic Mass: 4.4
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]+	310.21654	177.7
[M+Na]+	332.19848	180.6
[M-H]-	308.20198	184.5
[M+NH4]+	327.24308	192.0
[M+K]+	348.17242	177.8
[M+H-H2O]+	292.20652	169.2
[M+HCOO]-	354.20746	198.0
[M+CH3COO]-	368.22311	214.5
[M+Na-2H]-	330.18393	179.9
[M]+	309.20871	178.7
[M]-	309.20981	178.7

Literature stripe

literature stripe

Patent stripe

patents stripe