CID 131751920

Shyobunyl acetate

Structural Information

Molecular Formula

C₁₇H₂₈O₂

SMILES

CC(C)C1CCC(C(C1OC(=O)C)C(=C)C)(C)C=C

InChI

InChI=1S/C17H28O2/c1-8-17(7)10-9-14(11(2)3)16(19-13(6)18)15(17)12(4)5/h8,11,14-16H,1,4,9-10H2,2-3,5-7H3

InChIKey

YDQZSIGUGOIRSL-UHFFFAOYSA-N

Compound name

(3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 264.20892 Da
Monoisotopic Mass: 5.4
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]+	265.216196	162.2
[M+Na]+	287.198138	167.1
[M-H]-	263.201644	165.0
[M+NH4]+	282.242743	181.3
[M+K]+	303.172078	165.1
[M+H-H2O]+	247.206180	157.8
[M+HCOO]-	309.207121	177.8
[M+CH3COO]-	323.222771	203.1
[M+Na-2H]-	285.183586	159.3
[M]+	264.20837142	161.1
[M]-	264.20946858	161.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.