CID 9966051

Vortioxetine

Structural Information

Molecular Formula

C₁₈H₂₂N₂S

SMILES

CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)C

InChI

InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3

InChIKey

YQNWZWMKLDQSAC-UHFFFAOYSA-N

Compound name

1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 495
References: 4461
Patents: 298.15036 Da
Monoisotopic Mass: 4.2
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]+	299.15764	170.2
[M+Na]+	321.13958	185.3
[M+NH4]+	316.18418	179.6
[M+K]+	337.11352	174.1
[M-H]-	297.14308	176.6
[M+Na-2H]-	319.12503	179.6
[M]+	298.14981	174.8
[M]-	298.15091	174.8

Literature stripe

literature stripe

Patent stripe

patents stripe