CID 3016557

50786-80-6

Structural Information

Molecular Formula

C₁₁H₁₃F₃N₂S

SMILES

C1CN(CCN1)C2=CC(=CC=C2)SC(F)(F)F

InChI

InChI=1S/C11H13F3N2S/c12-11(13,14)17-10-3-1-2-9(8-10)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2

InChIKey

XXLTUFBJFUFWJQ-UHFFFAOYSA-N

Compound name

1-[3-(trifluoromethylsulfanyl)phenyl]piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 262.07516 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	263.082436	153.8
[M+Na]+	285.064378	160.2
[M-H]-	261.067884	151.7
[M+NH4]+	280.108983	167.4
[M+K]+	301.038318	154.6
[M+H-H2O]+	245.072420	143.5
[M+HCOO]-	307.073361	161.1
[M+CH3COO]-	321.089011	189.6
[M+Na-2H]-	283.049826	155.2
[M]+	262.07461142	145.6
[M]-	262.07570858	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe