CID 101416076

78335-40-7

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

CCCCC/C=C/C(C)CCOC(=O)C

InChI

InChI=1S/C13H24O2/c1-4-5-6-7-8-9-12(2)10-11-15-13(3)14/h8-9,12H,4-7,10-11H2,1-3H3/b9-8+

InChIKey

NSCSPGLXFSPKCQ-CMDGGOBGSA-N

Compound name

[(E)-3-methyldec-4-enyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 212.17763 Da
Monoisotopic Mass: 4.2
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]+	213.18491	155.2
[M+Na]+	235.16685	159.9
[M-H]-	211.17035	154.5
[M+NH4]+	230.21145	174.2
[M+K]+	251.14079	158.5
[M+H-H2O]+	195.17489	149.7
[M+HCOO]-	257.17583	175.7
[M+CH3COO]-	271.19148	190.8
[M+Na-2H]-	233.15230	156.1
[M]+	212.17708	159.2
[M]-	212.17818	159.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.