CID 3043401

1-piperazineethanol, 4-(3-((trifluoromethyl)thio)phenyl)-, acetate (ester), monohydrochloride

Structural Information

Molecular Formula
C15H19F3N2O2S
SMILES
CC(=O)OCCN1CCN(CC1)C2=CC(=CC=C2)SC(F)(F)F
InChI
InChI=1S/C15H19F3N2O2S/c1-12(21)22-10-9-19-5-7-20(8-6-19)13-3-2-4-14(11-13)23-15(16,17)18/h2-4,11H,5-10H2,1H3
InChIKey
FIEMROYBJIXINY-UHFFFAOYSA-N
Compound name
2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

348.11194 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.11922 180.1
[M+Na]+ 371.10116 187.3
[M+NH4]+ 366.14576 184.2
[M+K]+ 387.07510 180.6
[M-H]- 347.10466 177.1
[M+Na-2H]- 369.08661 182.5
[M]+ 348.11139 180.3
[M]- 348.11249 180.3
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

patents stripe