CID 118489532

N-hydroxyvortioxetine

Structural Information

Molecular Formula

C₁₈H₂₂N₂OS

SMILES

CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCN(CC3)O)C

InChI

InChI=1S/C18H22N2OS/c1-14-7-8-17(15(2)13-14)22-18-6-4-3-5-16(18)19-9-11-20(21)12-10-19/h3-8,13,21H,9-12H2,1-2H3

InChIKey

SFZVSIQLKIWKAK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 314.1453 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]+	315.15258	173.9
[M+Na]+	337.13452	180.7
[M-H]-	313.13802	179.2
[M+NH4]+	332.17912	185.7
[M+K]+	353.10846	174.1
[M+H-H2O]+	297.14256	164.5
[M+HCOO]-	359.14350	185.1
[M+CH3COO]-	373.15915	183.2
[M+Na-2H]-	335.11997	173.3
[M]+	314.14475	171.9
[M]-	314.14585	171.9

Literature stripe

literature stripe

Patent stripe

patents stripe