CID 118287

Schembl813343

Structural Information

Molecular Formula

C₁₃H₂₂O

SMILES

CC1CCCC(C1C=CC(=O)C)(C)C

InChI

InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,10,12H,5-6,9H2,1-4H3

InChIKey

YJRODKCOICMRBO-UHFFFAOYSA-N

Compound name

4-(2,2,6-trimethylcyclohexyl)but-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 548
Patents: 194.16707 Da
Monoisotopic Mass: 3.8
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]+	195.174346	145.2
[M+Na]+	217.156288	151.1
[M-H]-	193.159794	148.4
[M+NH4]+	212.200893	167.1
[M+K]+	233.130228	149.1
[M+H-H2O]+	177.164330	140.8
[M+HCOO]-	239.165271	163.8
[M+CH3COO]-	253.180921	186.8
[M+Na-2H]-	215.141736	147.2
[M]+	194.16652142	142.7
[M]-	194.16761858	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe