CID 16728119

1-[(2s)-2-[(s)-[2,8-bis(trifluoromethyl)-4-quinolyl]-hydroxy-methyl]-1-piperidyl]ethanethione

Structural Information

Molecular Formula
C19H18F6N2OS
SMILES
CC(=S)N1CCCC[C@H]1[C@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O
InChI
InChI=1S/C19H18F6N2OS/c1-10(29)27-8-3-2-7-14(27)17(28)12-9-15(19(23,24)25)26-16-11(12)5-4-6-13(16)18(20,21)22/h4-6,9,14,17,28H,2-3,7-8H2,1H3/t14-,17-/m0/s1
InChIKey
ZFWMKRYKZKOJHK-YOEHRIQHSA-N
Compound name
1-[(2S)-2-[(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidin-1-yl]ethanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.1044 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.11168 195.9
[M+Na]+ 459.09362 202.7
[M-H]- 435.09712 190.8
[M+NH4]+ 454.13822 203.5
[M+K]+ 475.06756 195.1
[M+H-H2O]+ 419.10166 182.9
[M+HCOO]- 481.10260 193.8
[M+CH3COO]- 495.11825 224.8
[M+Na-2H]- 457.07907 192.4
[M]+ 436.10385 186.1
[M]- 436.10495 186.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.