CID 11790166

(e)-methyl 2-acetyloct-2-enoate

Structural Information

Molecular Formula

C₁₁H₁₈O₃

SMILES

CCCCC/C=C(\C(=O)C)/C(=O)OC

InChI

InChI=1S/C11H18O3/c1-4-5-6-7-8-10(9(2)12)11(13)14-3/h8H,4-7H2,1-3H3/b10-8+

InChIKey

VNYSSRPQCBDQDJ-CSKARUKUSA-N

Compound name

methyl (E)-2-acetyloct-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 198.1256 Da
Monoisotopic Mass: 2.9
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]+	199.132876	147.0
[M+Na]+	221.114818	152.6
[M-H]-	197.118324	146.8
[M+NH4]+	216.159423	166.3
[M+K]+	237.088758	152.0
[M+H-H2O]+	181.122860	141.9
[M+HCOO]-	243.123801	167.6
[M+CH3COO]-	257.139451	186.7
[M+Na-2H]-	219.100266	147.8
[M]+	198.12505142	150.4
[M]-	198.12614858	150.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe