CID 3012005

(3r,4s)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-1-methyl-4-phenyl-piperidine

Structural Information

Molecular Formula
C21H25NO3
SMILES
CN1CC[C@@H]([C@H](C1)COC2=CC3=C(C=C2)OCCO3)C4=CC=CC=C4
InChI
InChI=1S/C21H25NO3/c1-22-10-9-19(16-5-3-2-4-6-16)17(14-22)15-25-18-7-8-20-21(13-18)24-12-11-23-20/h2-8,13,17,19H,9-12,14-15H2,1H3/t17-,19-/m1/s1
InChIKey
HROCLYAERYITDN-IEBWSBKVSA-N
Compound name
(3R,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-1-methyl-4-phenylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.18344 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.190716 182.5
[M+Na]+ 362.172658 186.3
[M-H]- 338.176164 191.2
[M+NH4]+ 357.217263 191.9
[M+K]+ 378.146598 184.1
[M+H-H2O]+ 322.180700 171.4
[M+HCOO]- 384.181641 195.5
[M+CH3COO]- 398.197291 191.3
[M+Na-2H]- 360.158106 185.9
[M]+ 339.18289142 179.6
[M]- 339.18398858 179.6
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.