CID 487663

Schembl11171649

Structural Information

Molecular Formula

C₂₀H₃₃N

SMILES

CC1CCCN(C1)CC(C)CC2=CC=C(C=C2)C(C)(C)C

InChI

InChI=1S/C20H33N/c1-16-7-6-12-21(14-16)15-17(2)13-18-8-10-19(11-9-18)20(3,4)5/h8-11,16-17H,6-7,12-15H2,1-5H3

InChIKey

XFTNWYPVKXEQRD-UHFFFAOYSA-N

Compound name

1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-methylpiperidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 287.2613 Da
Monoisotopic Mass: 6.0
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]+	288.26858	175.1
[M+Na]+	310.25052	178.2
[M-H]-	286.25402	178.9
[M+NH4]+	305.29512	189.6
[M+K]+	326.22446	174.4
[M+H-H2O]+	270.25856	167.0
[M+HCOO]-	332.25950	189.3
[M+CH3COO]-	346.27515	206.6
[M+Na-2H]-	308.23597	175.2
[M]+	287.26075	172.2
[M]-	287.26185	172.2

Literature stripe

literature stripe

Patent stripe

patents stripe