CID 3050369

66307-52-6

Structural Information

Molecular Formula
C20H26N2OS
SMILES
CC1=CC=C(C=C1)SCC(CN2CCN(CC2)C3=CC=CC=C3)O
InChI
InChI=1S/C20H26N2OS/c1-17-7-9-20(10-8-17)24-16-19(23)15-21-11-13-22(14-12-21)18-5-3-2-4-6-18/h2-10,19,23H,11-16H2,1H3
InChIKey
KVBRPRFWNQJPTN-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)sulfanyl-3-(4-phenylpiperazin-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.17657 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.18385 181.3
[M+Na]+ 365.16579 185.0
[M-H]- 341.16929 185.4
[M+NH4]+ 360.21039 191.2
[M+K]+ 381.13973 178.5
[M+H-H2O]+ 325.17383 171.3
[M+HCOO]- 387.17477 190.9
[M+CH3COO]- 401.19042 189.0
[M+Na-2H]- 363.15124 180.3
[M]+ 342.17602 178.5
[M]- 342.17712 178.5
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.