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
8
Annotation Hits

511
References

3865
Patents

298.15036 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.15764 169.8
[M+Na]+ 321.13958 176.0
[M-H]- 297.14308 174.8
[M+NH4]+ 316.18418 182.1
[M+K]+ 337.11352 168.8
[M+H-H2O]+ 281.14762 160.5
[M+HCOO]- 343.14856 181.0
[M+CH3COO]- 357.16421 179.1
[M+Na-2H]- 319.12503 169.9
[M]+ 298.14981 166.0
[M]- 298.15091 166.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.