CID 12304470

Iso-shyobunone

Structural Information

Molecular Formula

C₁₅H₂₄O

SMILES

CC(C)C1CCC(C(=C(C)C)C1=O)(C)C=C

InChI

InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12H,1,8-9H2,2-6H3

InChIKey

YMIHAYABXZORPU-UHFFFAOYSA-N

Compound name

3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 220.18271 Da
Monoisotopic Mass: 4.9
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]+	221.18999	150.3
[M+Na]+	243.17193	156.4
[M-H]-	219.17543	153.5
[M+NH4]+	238.21653	171.3
[M+K]+	259.14587	153.8
[M+H-H2O]+	203.17997	146.2
[M+HCOO]-	265.18091	167.4
[M+CH3COO]-	279.19656	194.1
[M+Na-2H]-	241.15738	149.6
[M]+	220.18216	147.6
[M]-	220.18326	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe