CID 86343444

Vortioxetine sulfoxide fumarate

Structural Information

Molecular Formula

C₁₈H₂₂N₂OS

SMILES

CC1=CC(=C(C=C1)S(=O)C2=CC=CC=C2N3CCNCC3)C

InChI

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

InChIKey

QMCUMUZLZIXOII-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 314.1453 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]+	315.152576	173.0
[M+Na]+	337.134518	178.9
[M-H]-	313.138024	178.1
[M+NH4]+	332.179123	184.4
[M+K]+	353.108458	172.2
[M+H-H2O]+	297.142560	163.7
[M+HCOO]-	359.143501	183.5
[M+CH3COO]-	373.159151	182.0
[M+Na-2H]-	335.119966	172.2
[M]+	314.14475142	169.4
[M]-	314.14584858	169.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe