CID 189889

Butaverine

Structural Information

Molecular Formula

C₁₈H₂₇NO₂

SMILES

CCCCOC(=O)CC(C1=CC=CC=C1)N2CCCCC2

InChI

InChI=1S/C18H27NO2/c1-2-3-14-21-18(20)15-17(16-10-6-4-7-11-16)19-12-8-5-9-13-19/h4,6-7,10-11,17H,2-3,5,8-9,12-15H2,1H3

InChIKey

WQDZHQZKJMNOAY-UHFFFAOYSA-N

Compound name

butyl 3-phenyl-3-piperidin-1-ylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 678
Patents: 289.2042 Da
Monoisotopic Mass: 3.7
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]+	290.211476	173.0
[M+Na]+	312.193418	174.3
[M-H]-	288.196924	176.0
[M+NH4]+	307.238023	186.1
[M+K]+	328.167358	171.4
[M+H-H2O]+	272.201460	163.7
[M+HCOO]-	334.202401	188.9
[M+CH3COO]-	348.218051	201.9
[M+Na-2H]-	310.178866	173.4
[M]+	289.20365142	170.4
[M]-	289.20474858	170.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe