CID 15824502

Ethyl (z)-hept-4-enoate

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CC/C=C\CCC(=O)OCC

InChI

InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-

InChIKey

GITGIBUELGTBSG-WAYWQWQTSA-N

Compound name

ethyl (Z)-hept-4-enoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 67
Patents: 156.11504 Da
Monoisotopic Mass: 2.2
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]+	157.12232	136.2
[M+Na]+	179.10426	142.8
[M-H]-	155.10776	136.2
[M+NH4]+	174.14886	157.5
[M+K]+	195.07820	142.0
[M+H-H2O]+	139.11230	131.5
[M+HCOO]-	201.11324	159.0
[M+CH3COO]-	215.12889	177.9
[M+Na-2H]-	177.08971	140.6
[M]+	156.11449	139.4
[M]-	156.11559	139.4

Literature stripe

literature stripe

Patent stripe

patents stripe