CID 3024977

Schembl23092033

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

CCOC(=O)C=C(C)C(C)CC=C(C)C

InChI

InChI=1S/C13H22O2/c1-6-15-13(14)9-12(5)11(4)8-7-10(2)3/h7,9,11H,6,8H2,1-5H3

InChIKey

STDNJDCQQOGKLV-UHFFFAOYSA-N

Compound name

ethyl 3,4,7-trimethylocta-2,6-dienoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 210.16199 Da
Monoisotopic Mass: 4.1
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]+	211.169266	153.2
[M+Na]+	233.151208	157.9
[M-H]-	209.154714	152.9
[M+NH4]+	228.195813	172.2
[M+K]+	249.125148	156.9
[M+H-H2O]+	193.159250	148.2
[M+HCOO]-	255.160191	172.0
[M+CH3COO]-	269.175841	190.9
[M+Na-2H]-	231.136656	151.8
[M]+	210.16144142	155.2
[M]-	210.16253858	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe