CID 3024118

Allyl dimethyloctanoate

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

CCCCCCC(C)(C)C(=O)OCC=C

InChI

InChI=1S/C13H24O2/c1-5-7-8-9-10-13(3,4)12(14)15-11-6-2/h6H,2,5,7-11H2,1,3-4H3

InChIKey

COLWXZYBIQYHDB-UHFFFAOYSA-N

Compound name

prop-2-enyl 2,2-dimethyloctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 212.17763 Da
Monoisotopic Mass: 4.7
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]+	213.18491	154.0
[M+Na]+	235.16685	159.3
[M-H]-	211.17035	153.6
[M+NH4]+	230.21145	173.1
[M+K]+	251.14079	157.9
[M+H-H2O]+	195.17489	149.1
[M+HCOO]-	257.17583	174.0
[M+CH3COO]-	271.19148	190.9
[M+Na-2H]-	233.15230	157.0
[M]+	212.17708	158.4
[M]-	212.17818	158.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe