CID 6441354

72361-36-5

Structural Information

Molecular Formula

C₁₁H₁₈O₃

SMILES

CCCCCC(=O)C/C=C/C(=O)OC

InChI

InChI=1S/C11H18O3/c1-3-4-5-7-10(12)8-6-9-11(13)14-2/h6,9H,3-5,7-8H2,1-2H3/b9-6+

InChIKey

LZZLATQXZPEVKD-RMKNXTFCSA-N

Compound name

methyl (E)-5-oxodec-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 198.1256 Da
Monoisotopic Mass: 2.1
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]+	199.13288	147.0
[M+Na]+	221.11482	152.8
[M-H]-	197.11832	146.7
[M+NH4]+	216.15942	166.4
[M+K]+	237.08876	151.8
[M+H-H2O]+	181.12286	141.8
[M+HCOO]-	243.12380	168.6
[M+CH3COO]-	257.13945	185.8
[M+Na-2H]-	219.10027	149.1
[M]+	198.12505	151.1
[M]-	198.12615	151.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe