CID 95039

6738-27-8

Structural Information

Molecular Formula

C₁₆H₂₄O

SMILES

CC=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C16H24O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h8-10H,1-7H3

InChIKey

KEJPWCIDZLVYDJ-UHFFFAOYSA-N

Compound name

2,6-ditert-butyl-4-ethylidenecyclohexa-2,5-dien-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 11
Patents: 232.18271 Da
Monoisotopic Mass: 4.8
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]+	233.189986	153.8
[M+Na]+	255.171928	161.9
[M-H]-	231.175434	157.9
[M+NH4]+	250.216533	173.2
[M+K]+	271.145868	159.0
[M+H-H2O]+	215.179970	149.5
[M+HCOO]-	277.180911	172.3
[M+CH3COO]-	291.196561	195.4
[M+Na-2H]-	253.157376	157.3
[M]+	232.18216142	155.1
[M]-	232.18325858	155.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe