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

62
Patents

286.07516 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.08244 158.9
[M+Na]+ 309.06438 168.2
[M-H]- 285.06788 158.8
[M+NH4]+ 304.10898 175.0
[M+K]+ 325.03832 161.7
[M+H-H2O]+ 269.07242 149.5
[M+HCOO]- 331.07336 167.9
[M+CH3COO]- 345.08901 169.0
[M+Na-2H]- 307.04983 160.2
[M]+ 286.07461 153.5
[M]- 286.07571 153.5
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

patents stripe