CID 7131993

400797-96-8

Structural Information

Molecular Formula

C₁₃H₁₃F₃N₂S

SMILES

C1CNCCC1C2=NC3=C(S2)C=CC(=C3)C(F)(F)F

InChI

InChI=1S/C13H13F3N2S/c14-13(15,16)9-1-2-11-10(7-9)18-12(19-11)8-3-5-17-6-4-8/h1-2,7-8,17H,3-6H2

InChIKey

TVCHTNHZBYJKSL-UHFFFAOYSA-N

Compound name

2-piperidin-4-yl-5-(trifluoromethyl)-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 286.07516 Da
Monoisotopic Mass: 3.4
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]+	287.082436	158.9
[M+Na]+	309.064378	168.2
[M-H]-	285.067884	158.8
[M+NH4]+	304.108983	175.0
[M+K]+	325.038318	161.7
[M+H-H2O]+	269.072420	149.5
[M+HCOO]-	331.073361	167.9
[M+CH3COO]-	345.089011	169.0
[M+Na-2H]-	307.049826	160.2
[M]+	286.07461142	153.5
[M]-	286.07570858	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe