CID 560341

Ethyl 6-heptenoate

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CCOC(=O)CCCCC=C

InChI

InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h3H,1,4-8H2,2H3

InChIKey

FTJATNSAFIFEDU-UHFFFAOYSA-N

Compound name

ethyl hept-6-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 173
Patents: 156.11504 Da
Monoisotopic Mass: 2.4
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	136.0
[M+Na]+	179.10426	142.5
[M-H]-	155.10776	136.0
[M+NH4]+	174.14886	157.2
[M+K]+	195.07820	141.7
[M+H-H2O]+	139.11230	131.2
[M+HCOO]-	201.11324	158.8
[M+CH3COO]-	215.12889	178.6
[M+Na-2H]-	177.08971	140.4
[M]+	156.11449	139.3
[M]-	156.11559	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe