CID 3064355

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

Structural Information

Molecular Formula
C21H22F3NO
SMILES
C1CN(CCC1(C2=CC(=CC=C2)C(F)(F)F)O)[C@@H]3C[C@H]3C4=CC=CC=C4
InChI
InChI=1S/C21H22F3NO/c22-21(23,24)17-8-4-7-16(13-17)20(26)9-11-25(12-10-20)19-14-18(19)15-5-2-1-3-6-15/h1-8,13,18-19,26H,9-12,14H2/t18-,19+/m0/s1
InChIKey
UQNYLRPFZWLLMC-RBUKOAKNSA-N
Compound name
1-[(1R,2S)-2-phenylcyclopropyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.16534 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.17262 179.3
[M+Na]+ 384.15456 186.5
[M-H]- 360.15806 185.1
[M+NH4]+ 379.19916 186.7
[M+K]+ 400.12850 180.7
[M+H-H2O]+ 344.16260 167.7
[M+HCOO]- 406.16354 191.7
[M+CH3COO]- 420.17919 187.4
[M+Na-2H]- 382.14001 181.1
[M]+ 361.16479 173.1
[M]- 361.16589 173.1
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.