CID 148547361

1-propanoate1,3-hexadien-1-ol

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

CCC=CC=COC(=O)CC

InChI

InChI=1S/C9H14O2/c1-3-5-6-7-8-11-9(10)4-2/h5-8H,3-4H2,1-2H3

InChIKey

DJYDJKXIMBHUIA-UHFFFAOYSA-N

Compound name

hexa-1,3-dienyl propanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 154.09938 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]+	155.106656	134.7
[M+Na]+	177.088598	141.6
[M-H]-	153.092104	134.8
[M+NH4]+	172.133203	156.1
[M+K]+	193.062538	140.3
[M+H-H2O]+	137.096640	130.1
[M+HCOO]-	199.097581	157.7
[M+CH3COO]-	213.113231	176.3
[M+Na-2H]-	175.074046	139.1
[M]+	154.09883142	137.1
[M]-	154.09992858	137.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.