CID 36476

Dtxsid10955052

Structural Information

Molecular Formula

C₂₀H₂₁NO₃

SMILES

CN1CCCC(C1)(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3

InChI

InChI=1S/C20H21NO3/c1-21-14-8-13-20(15-21,18(22)16-9-4-2-5-10-16)24-19(23)17-11-6-3-7-12-17/h2-7,9-12H,8,13-15H2,1H3

InChIKey

JXRMJCVXXUVMST-UHFFFAOYSA-N

Compound name

(3-benzoyl-1-methylpiperidin-3-yl) benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 323.15213 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	324.159406	177.9
[M+Na]+	346.141348	181.7
[M-H]-	322.144854	185.0
[M+NH4]+	341.185953	191.2
[M+K]+	362.115288	178.2
[M+H-H2O]+	306.149390	167.9
[M+HCOO]-	368.150331	194.8
[M+CH3COO]-	382.165981	205.9
[M+Na-2H]-	344.126796	180.1
[M]+	323.15158142	174.7
[M]-	323.15267858	174.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe