CID 18996

Piperalin

Structural Information

Molecular Formula

C₁₆H₂₁Cl₂NO₂

SMILES

CC1CCCCN1CCCOC(=O)C2=CC(=C(C=C2)Cl)Cl

InChI

InChI=1S/C16H21Cl2NO2/c1-12-5-2-3-8-19(12)9-4-10-21-16(20)13-6-7-14(17)15(18)11-13/h6-7,11-12H,2-5,8-10H2,1H3

InChIKey

BZGLBXYQOMFXAU-UHFFFAOYSA-N

Compound name

3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 17239
Patents: 329.09494 Da
Monoisotopic Mass: 4.7
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]+	330.10222	174.2
[M+Na]+	352.08416	180.8
[M-H]-	328.08766	177.8
[M+NH4]+	347.12876	188.2
[M+K]+	368.05810	174.9
[M+H-H2O]+	312.09220	167.1
[M+HCOO]-	374.09314	182.3
[M+CH3COO]-	388.10879	206.5
[M+Na-2H]-	350.06961	173.8
[M]+	329.09439	176.1
[M]-	329.09549	176.1

Literature stripe

literature stripe

Patent stripe

patents stripe