CID 3064351

4-piperidinol, 1-((2-phenylcyclopropyl)carbonyl)-4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, (e)-

Structural Information

Molecular Formula
C22H22F3NO2
SMILES
C1CN(CCC1(C2=CC(=CC=C2)C(F)(F)F)O)C(=O)[C@@H]3C[C@H]3C4=CC=CC=C4
InChI
InChI=1S/C22H22F3NO2/c23-22(24,25)17-8-4-7-16(13-17)21(28)9-11-26(12-10-21)20(27)19-14-18(19)15-5-2-1-3-6-15/h1-8,13,18-19,28H,9-12,14H2/t18-,19+/m0/s1
InChIKey
HDOBMLLBKGSHNB-RBUKOAKNSA-N
Compound name
[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.16028 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.16756 185.5
[M+Na]+ 412.14950 192.1
[M-H]- 388.15300 191.2
[M+NH4]+ 407.19410 191.6
[M+K]+ 428.12344 186.6
[M+H-H2O]+ 372.15754 174.1
[M+HCOO]- 434.15848 196.9
[M+CH3COO]- 448.17413 217.6
[M+Na-2H]- 410.13495 185.9
[M]+ 389.15973 179.7
[M]- 389.16083 179.7
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

No patent data available for this compound.