CID 3018518

Dtxsid601247584

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CC(=CCC=C(C)C=COC(=O)C)C

InChI

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

InChIKey

ITCDJGPMQHIRKQ-UHFFFAOYSA-N

Compound name

3,7-dimethylocta-1,3,6-trienyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 111
Patents: 194.13068 Da
Monoisotopic Mass: 3.7
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]+	195.137956	147.2
[M+Na]+	217.119898	152.9
[M-H]-	193.123404	147.0
[M+NH4]+	212.164503	166.9
[M+K]+	233.093838	151.0
[M+H-H2O]+	177.127940	142.3
[M+HCOO]-	239.128881	167.5
[M+CH3COO]-	253.144531	185.5
[M+Na-2H]-	215.105346	147.6
[M]+	194.13013142	148.7
[M]-	194.13122858	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe