CID 49035

67032-44-4

Structural Information

Molecular Formula

C₂₀H₃₁NO₃

SMILES

CCCCOC1=CC=CC=C1C(=O)OCCCN2CCCCC2C

InChI

InChI=1S/C20H31NO3/c1-3-4-15-23-19-12-6-5-11-18(19)20(22)24-16-9-14-21-13-8-7-10-17(21)2/h5-6,11-12,17H,3-4,7-10,13-16H2,1-2H3

InChIKey

PVDFIAWFNOIEQY-UHFFFAOYSA-N

Compound name

3-(2-methylpiperidin-1-yl)propyl 2-butoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 333.2304 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]+	334.237676	184.4
[M+Na]+	356.219618	186.9
[M-H]-	332.223124	187.7
[M+NH4]+	351.264223	196.4
[M+K]+	372.193558	183.7
[M+H-H2O]+	316.227660	174.8
[M+HCOO]-	378.228601	200.8
[M+CH3COO]-	392.244251	211.3
[M+Na-2H]-	354.205066	183.6
[M]+	333.22985142	185.4
[M]-	333.23094858	185.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.