CID 129632020

Venlafaxin al

Structural Information

Molecular Formula

C₁₈H₂₇NO₃

SMILES

CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2C=O)O

InChI

InChI=1S/C18H27NO3/c1-19(2)12-17(14-7-9-16(22-3)10-8-14)18(21)11-5-4-6-15(18)13-20/h7-10,13,15,17,21H,4-6,11-12H2,1-3H3

InChIKey

OWQMJZBOIOAEMC-UHFFFAOYSA-N

Compound name

2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]-2-hydroxycyclohexane-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 305.1991 Da
Monoisotopic Mass: 2.6
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]+	306.206376	174.0
[M+Na]+	328.188318	177.3
[M-H]-	304.191824	179.6
[M+NH4]+	323.232923	190.2
[M+K]+	344.162258	175.6
[M+H-H2O]+	288.196360	166.6
[M+HCOO]-	350.197301	192.5
[M+CH3COO]-	364.212951	208.9
[M+Na-2H]-	326.173766	174.8
[M]+	305.19855142	173.0
[M]-	305.19964858	173.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.