CID 56621938

3-desmethyl 4-methyl sibutramine hydrochloride

Structural Information

Molecular Formula

C₁₇H₂₆ClN

SMILES

CCCCC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C

InChI

InChI=1S/C17H26ClN/c1-4-5-7-16(19(2)3)17(12-6-13-17)14-8-10-15(18)11-9-14/h8-11,16H,4-7,12-13H2,1-3H3

InChIKey

ZRQNZTCORFVCOG-UHFFFAOYSA-N

Compound name

1-[1-(4-chlorophenyl)cyclobutyl]-N,N-dimethylpentan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 279.17538 Da
Monoisotopic Mass: 5.5
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]+	280.182656	167.7
[M+Na]+	302.164598	172.1
[M-H]-	278.168104	174.6
[M+NH4]+	297.209203	180.5
[M+K]+	318.138538	171.0
[M+H-H2O]+	262.172640	156.6
[M+HCOO]-	324.173581	184.0
[M+CH3COO]-	338.189231	209.6
[M+Na-2H]-	300.150046	169.4
[M]+	279.17483142	178.7
[M]-	279.17592858	178.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe