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]+ 340.19072 182.5
[M+Na]+ 362.17266 186.3
[M-H]- 338.17616 191.2
[M+NH4]+ 357.21726 191.9
[M+K]+ 378.14660 184.1
[M+H-H2O]+ 322.18070 171.4
[M+HCOO]- 384.18164 195.5
[M+CH3COO]- 398.19729 191.3
[M+Na-2H]- 360.15811 185.9
[M]+ 339.18289 179.6
[M]- 339.18399 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.