CID 76619441

960253-23-0

Structural Information

Molecular Formula

C₁₈H₃₂O₃

SMILES

CCCCCCCCCC(C)C=C(C(=O)C)C(=O)OCC

InChI

InChI=1S/C18H32O3/c1-5-7-8-9-10-11-12-13-15(3)14-17(16(4)19)18(20)21-6-2/h14-15H,5-13H2,1-4H3

InChIKey

WPJYXPXGZDVAIM-UHFFFAOYSA-N

Compound name

ethyl 2-acetyl-4-methyltridec-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 43
Patents: 296.23514 Da
Monoisotopic Mass: 6.3
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]+	297.24242	179.6
[M+Na]+	319.22436	182.0
[M-H]-	295.22786	178.1
[M+NH4]+	314.26896	194.9
[M+K]+	335.19830	180.2
[M+H-H2O]+	279.23240	173.3
[M+HCOO]-	341.23334	196.9
[M+CH3COO]-	355.24899	208.4
[M+Na-2H]-	317.20981	175.4
[M]+	296.23459	185.0
[M]-	296.23569	185.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe