CID 11264314

8-oxo-3,7-dimethyl-6e-octenyl acetate

Structural Information

Molecular Formula

C₁₂H₂₀O₃

SMILES

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

InChI

InChI=1S/C12H20O3/c1-10(7-8-15-12(3)14)5-4-6-11(2)9-13/h6,9-10H,4-5,7-8H2,1-3H3/b11-6+

InChIKey

HEUSWAZSUJSVCG-IZZDOVSWSA-N

Compound name

[(E)-3,7-dimethyl-8-oxooct-6-enyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 212.14125 Da
Monoisotopic Mass: 2.4
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]+	213.148526	151.7
[M+Na]+	235.130468	156.9
[M-H]-	211.133974	151.3
[M+NH4]+	230.175073	170.5
[M+K]+	251.104408	156.1
[M+H-H2O]+	195.138510	146.4
[M+HCOO]-	257.139451	172.0
[M+CH3COO]-	271.155101	189.7
[M+Na-2H]-	233.115916	152.0
[M]+	212.14070142	155.5
[M]-	212.14179858	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe