CID 6427141

Lyratyl acetate

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CC(=C)C(C=C)/C=C(\C)/COC(=O)C

InChI

InChI=1S/C12H18O2/c1-6-12(9(2)3)7-10(4)8-14-11(5)13/h6-7,12H,1-2,8H2,3-5H3/b10-7+

InChIKey

MYZPBDIATBBLPX-JXMROGBWSA-N

Compound name

[(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 194.13068 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]+	195.13796	146.4
[M+Na]+	217.11990	151.7
[M-H]-	193.12340	146.3
[M+NH4]+	212.16450	165.9
[M+K]+	233.09384	150.3
[M+H-H2O]+	177.12794	141.6
[M+HCOO]-	239.12888	165.7
[M+CH3COO]-	253.14453	187.7
[M+Na-2H]-	215.10535	145.6
[M]+	194.13013	147.4
[M]-	194.13123	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe