CID 86029

Einecs 240-623-7

Structural Information

Molecular Formula

C₁₇H₃₀O₂

SMILES

CC(C)CCOC1=CC(C(C(C1)(C)C)C(=O)C)(C)C

InChI

InChI=1S/C17H30O2/c1-12(2)8-9-19-14-10-16(4,5)15(13(3)18)17(6,7)11-14/h10,12,15H,8-9,11H2,1-7H3

InChIKey

UCXHCWOVLRUIMX-UHFFFAOYSA-N

Compound name

1-[2,2,6,6-tetramethyl-4-(3-methylbutoxy)cyclohex-3-en-1-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 4
Patents: 266.22458 Da
Monoisotopic Mass: 4.5
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]+	267.231856	161.4
[M+Na]+	289.213798	167.9
[M-H]-	265.217304	164.9
[M+NH4]+	284.258403	182.7
[M+K]+	305.187738	166.7
[M+H-H2O]+	249.221840	157.6
[M+HCOO]-	311.222781	179.1
[M+CH3COO]-	325.238431	203.8
[M+Na-2H]-	287.199246	162.0
[M]+	266.22403142	164.3
[M]-	266.22512858	164.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe