CID 5375215

Beta-irone

Structural Information

Molecular Formula

C₁₄H₂₂O

SMILES

CC1CCC(=C(C1(C)C)/C=C/C(=O)C)C

InChI

InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-9,11H,6-7H2,1-5H3/b9-8+

InChIKey

BGKCUGPVLVNPSG-CMDGGOBGSA-N

Compound name

(E)-4-(2,5,6,6-tetramethylcyclohexen-1-yl)but-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 43
References: 2730
Patents: 206.16707 Da
Monoisotopic Mass: 3.2
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]+	207.17435	146.1
[M+Na]+	229.15629	153.6
[M-H]-	205.15979	149.9
[M+NH4]+	224.20089	168.0
[M+K]+	245.13023	151.2
[M+H-H2O]+	189.16433	141.9
[M+HCOO]-	251.16527	165.9
[M+CH3COO]-	265.18092	190.6
[M+Na-2H]-	227.14174	148.1
[M]+	206.16652	145.9
[M]-	206.16762	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe