CID 15345869

Deoxy venlafaxine

Structural Information

Molecular Formula

C₁₇H₂₇NO

SMILES

CN(C)CC(C1CCCCC1)C2=CC=C(C=C2)OC

InChI

InChI=1S/C17H27NO/c1-18(2)13-17(14-7-5-4-6-8-14)15-9-11-16(19-3)12-10-15/h9-12,14,17H,4-8,13H2,1-3H3

InChIKey

RELISZWQPGCXDE-UHFFFAOYSA-N

Compound name

2-cyclohexyl-2-(4-methoxyphenyl)-N,N-dimethylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 261.20926 Da
Monoisotopic Mass: 4.7
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]+	262.216536	165.3
[M+Na]+	284.198478	167.3
[M-H]-	260.201984	171.7
[M+NH4]+	279.243083	181.8
[M+K]+	300.172418	165.7
[M+H-H2O]+	244.206520	157.0
[M+HCOO]-	306.207461	185.0
[M+CH3COO]-	320.223111	204.4
[M+Na-2H]-	282.183926	166.3
[M]+	261.20871142	162.8
[M]-	261.20980858	162.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe