CID 5656

Venlafaxine

Structural Information

Molecular Formula

C₁₇H₂₇NO₂

SMILES

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

InChI

InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3

InChIKey

PNVNVHUZROJLTJ-UHFFFAOYSA-N

Compound name

1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 4421
References: 54281
Patents: 277.2042 Da
Monoisotopic Mass: 2.9
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]+	278.21148	168.5
[M+Na]+	300.19342	171.1
[M-H]-	276.19692	173.9
[M+NH4]+	295.23802	185.7
[M+K]+	316.16736	169.5
[M+H-H2O]+	260.20146	161.1
[M+HCOO]-	322.20240	187.0
[M+CH3COO]-	336.21805	203.4
[M+Na-2H]-	298.17887	170.3
[M]+	277.20365	165.9
[M]-	277.20475	165.9

Literature stripe

literature stripe

Patent stripe

patents stripe