CID 15420674

2e,5-hexadienyl acetate

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CC(=O)OC/C=C/CC=C

InChI

InChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3,5-6H,1,4,7H2,2H3/b6-5+

InChIKey

XKOQIBMJBXCXMT-AATRIKPKSA-N

Compound name

[(2E)-hexa-2,5-dienyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 140.08372 Da
Monoisotopic Mass: 1.7
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]+	141.09100	129.8
[M+Na]+	163.07294	137.1
[M-H]-	139.07644	130.0
[M+NH4]+	158.11754	151.6
[M+K]+	179.04688	136.0
[M+H-H2O]+	123.08098	125.3
[M+HCOO]-	185.08192	153.2
[M+CH3COO]-	199.09757	173.9
[M+Na-2H]-	161.05839	134.8
[M]+	140.08317	131.9
[M]-	140.08427	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe