CID 56631748

Dtxsid9051375

Structural Information

Molecular Formula

C₁₃H₂₀O

SMILES

CC=CC(=O)C1C(=C)CCCC1(C)C

InChI

InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7,12H,2,6,8-9H2,1,3-4H3

InChIKey

IXLLBXDECOMIBP-UHFFFAOYSA-N

Compound name

1-(2,2-dimethyl-6-methylidenecyclohexyl)but-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1359
Patents: 192.15141 Da
Monoisotopic Mass: 3.5
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]+	193.158686	143.5
[M+Na]+	215.140628	149.7
[M-H]-	191.144134	146.7
[M+NH4]+	210.185233	165.4
[M+K]+	231.114568	147.1
[M+H-H2O]+	175.148670	139.2
[M+HCOO]-	237.149611	162.3
[M+CH3COO]-	251.165261	185.9
[M+Na-2H]-	213.126076	145.5
[M]+	192.15086142	140.3
[M]-	192.15195858	140.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe