CID 21630871

3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl acetate

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

CC(=C)C(=O)C(C=C)C(C)(C)OC(=O)C

InChI

InChI=1S/C12H18O3/c1-7-10(11(14)8(2)3)12(5,6)15-9(4)13/h7,10H,1-2H2,3-6H3

InChIKey

VPMVJFOMTNSSGR-UHFFFAOYSA-N

Compound name

(3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 210.1256 Da
Monoisotopic Mass: 2.2
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]+	211.132876	146.6
[M+Na]+	233.114818	152.3
[M-H]-	209.118324	146.7
[M+NH4]+	228.159423	165.4
[M+K]+	249.088758	151.9
[M+H-H2O]+	193.122860	142.4
[M+HCOO]-	255.123801	164.7
[M+CH3COO]-	269.139451	190.6
[M+Na-2H]-	231.100266	146.9
[M]+	210.12505142	148.8
[M]-	210.12614858	148.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.