CID 125017

Desvenlafaxine

Structural Information

Molecular Formula

C₁₆H₂₅NO₂

SMILES

CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O

InChI

InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3

InChIKey

KYYIDSXMWOZKMP-UHFFFAOYSA-N

Compound name

4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 447
References: 11405
Patents: 263.18854 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]+	264.19582	164.4
[M+Na]+	286.17776	167.0
[M-H]-	262.18126	168.6
[M+NH4]+	281.22236	181.4
[M+K]+	302.15170	164.8
[M+H-H2O]+	246.18580	157.5
[M+HCOO]-	308.18674	181.7
[M+CH3COO]-	322.20239	197.9
[M+Na-2H]-	284.16321	166.2
[M]+	263.18799	159.6
[M]-	263.18909	159.6

Literature stripe

literature stripe

Patent stripe

patents stripe