CID 107631

2-cyclohexen-1-one, 4-(2-butenylidene)-3,5,5-trimethyl-

Structural Information

Molecular Formula

C₁₃H₁₈O

SMILES

CC=CC=C1C(=CC(=O)CC1(C)C)C

InChI

InChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3

InChIKey

CBQXHTWJSZXYSK-UHFFFAOYSA-N

Compound name

4-but-2-enylidene-3,5,5-trimethylcyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 5
References: 637
Patents: 190.13577 Da
Monoisotopic Mass: 2.6
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]+	191.143046	140.3
[M+Na]+	213.124988	148.8
[M-H]-	189.128494	144.3
[M+NH4]+	208.169593	162.9
[M+K]+	229.098928	145.6
[M+H-H2O]+	173.133030	136.2
[M+HCOO]-	235.133971	161.7
[M+CH3COO]-	249.149621	185.2
[M+Na-2H]-	211.110436	144.0
[M]+	190.13522142	139.6
[M]-	190.13631858	139.6

Literature stripe

literature stripe

Patent stripe

patents stripe