CID 16728113

(s)-[(2s)-1-allyl-2-piperidyl]-[2,8-bis(trifluoromethyl)-4-quinolyl]methanol

Structural Information

Molecular Formula
C20H20F6N2O
SMILES
C=CCN1CCCC[C@H]1[C@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O
InChI
InChI=1S/C20H20F6N2O/c1-2-9-28-10-4-3-8-15(28)18(29)13-11-16(20(24,25)26)27-17-12(13)6-5-7-14(17)19(21,22)23/h2,5-7,11,15,18,29H,1,3-4,8-10H2/t15-,18-/m0/s1
InChIKey
NTSLLAQENLGVQY-YJBOKZPZSA-N
Compound name
(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-1-prop-2-enylpiperidin-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.14798 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.15526 199.3
[M+Na]+ 441.13720 206.1
[M-H]- 417.14070 194.2
[M+NH4]+ 436.18180 207.0
[M+K]+ 457.11114 198.1
[M+H-H2O]+ 401.14524 185.2
[M+HCOO]- 463.14618 202.3
[M+CH3COO]- 477.16183 224.1
[M+Na-2H]- 439.12265 197.7
[M]+ 418.14743 187.6
[M]- 418.14853 187.6
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.