CID 3020029

84681-90-3

Structural Information

Molecular Formula

C₁₄H₂₆O₃

SMILES

CCOC(=O)COCCC(C)CCC=C(C)C

InChI

InChI=1S/C14H26O3/c1-5-17-14(15)11-16-10-9-13(4)8-6-7-12(2)3/h7,13H,5-6,8-11H2,1-4H3

InChIKey

SCBMFUVUMCIJSO-UHFFFAOYSA-N

Compound name

ethyl 2-(3,7-dimethyloct-6-enoxy)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 242.1882 Da
Monoisotopic Mass: 4.0
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]+	243.195476	162.9
[M+Na]+	265.177418	166.9
[M-H]-	241.180924	162.1
[M+NH4]+	260.222023	180.6
[M+K]+	281.151358	166.2
[M+H-H2O]+	225.185460	157.1
[M+HCOO]-	287.186401	182.3
[M+CH3COO]-	301.202051	196.5
[M+Na-2H]-	263.162866	162.1
[M]+	242.18765142	168.2
[M]-	242.18874858	168.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe