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

507
References

4519
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

literature stripe

Patent stripe

patents stripe