CID 86028

16556-52-8

Structural Information

Molecular Formula

C₁₆H₂₈O₂

SMILES

CCCCOC1=CC(C(C(C1)(C)C)C(=O)C)(C)C

InChI

InChI=1S/C16H28O2/c1-7-8-9-18-13-10-15(3,4)14(12(2)17)16(5,6)11-13/h10,14H,7-9,11H2,1-6H3

InChIKey

CEFRLRCVISSIDU-UHFFFAOYSA-N

Compound name

1-(4-butoxy-2,2,6,6-tetramethylcyclohex-3-en-1-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 252.20892 Da
Monoisotopic Mass: 4.1
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]+	253.21620	161.1
[M+Na]+	275.19814	172.0
[M+NH4]+	270.24274	171.5
[M+K]+	291.17208	161.9
[M-H]-	251.20164	162.6
[M+Na-2H]-	273.18359	167.6
[M]+	252.20837	163.4
[M]-	252.20947	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe