CID 60977

Pepap

Structural Information

Molecular Formula
C21H25NO2
SMILES
CC(=O)OC1(CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H25NO2/c1-18(23)24-21(20-10-6-3-7-11-20)13-16-22(17-14-21)15-12-19-8-4-2-5-9-19/h2-11H,12-17H2,1H3
InChIKey
BVURVTVDNWSNFN-UHFFFAOYSA-N
Compound name
[4-phenyl-1-(2-phenylethyl)piperidin-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

10
References

685
Patents

323.18854 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.195816 180.6
[M+Na]+ 346.177758 184.1
[M-H]- 322.181264 187.4
[M+NH4]+ 341.222363 194.1
[M+K]+ 362.151698 179.7
[M+H-H2O]+ 306.185800 170.2
[M+HCOO]- 368.186741 197.8
[M+CH3COO]- 382.202391 206.6
[M+Na-2H]- 344.163206 183.2
[M]+ 323.18799142 177.5
[M]- 323.18908858 177.5
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

patents stripe