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 177.5
[M+Na]+ 371.10116 183.1
[M-H]- 347.10466 176.5
[M+NH4]+ 366.14576 188.3
[M+K]+ 387.07510 178.4
[M+H-H2O]+ 331.10920 166.2
[M+HCOO]- 393.11014 184.5
[M+CH3COO]- 407.12579 208.5
[M+Na-2H]- 369.08661 175.9
[M]+ 348.11139 174.3
[M]- 348.11249 174.3
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