CID 5362622

Ethyl hex-3-enoate

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

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

InChI

InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3/b6-5+

InChIKey

VTSFIPHRNAESED-AATRIKPKSA-N

Compound name

ethyl (E)-hex-3-enoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 358
Patents: 142.09938 Da
Monoisotopic Mass: 1.9
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]+	143.106656	131.5
[M+Na]+	165.088598	138.5
[M-H]-	141.092104	131.7
[M+NH4]+	160.133203	153.4
[M+K]+	181.062538	138.0
[M+H-H2O]+	125.096640	127.0
[M+HCOO]-	187.097581	154.7
[M+CH3COO]-	201.113231	174.9
[M+Na-2H]-	163.074046	136.5
[M]+	142.09883142	134.3
[M]-	142.09992858	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe