CID 118489532

N-hydroxy vortioxetine

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.152576 173.9
[M+Na]+ 337.134518 180.7
[M-H]- 313.138024 179.2
[M+NH4]+ 332.179123 185.7
[M+K]+ 353.108458 174.1
[M+H-H2O]+ 297.142560 164.5
[M+HCOO]- 359.143501 185.1
[M+CH3COO]- 373.159151 183.2
[M+Na-2H]- 335.119966 173.3
[M]+ 314.14475142 171.9
[M]- 314.14584858 171.9
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