CID 5352774

21063-71-8

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

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

InChI

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

InChIKey

SSPBQLGVUAXSMH-WAYWQWQTSA-N

Compound name

methyl (Z)-oct-4-enoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 60
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]+	157.122316	136.2
[M+Na]+	179.104258	142.8
[M-H]-	155.107764	136.2
[M+NH4]+	174.148863	157.5
[M+K]+	195.078198	142.0
[M+H-H2O]+	139.112300	131.5
[M+HCOO]-	201.113241	159.0
[M+CH3COO]-	215.128891	177.9
[M+Na-2H]-	177.089706	140.6
[M]+	156.11449142	139.4
[M]-	156.11558858	139.4

Literature stripe

literature stripe

Patent stripe

patents stripe