CID 5363491

Sorbyl acetate

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

C/C=C/C=C/COC(=O)C

InChI

InChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3/b4-3+,6-5+

InChIKey

PXVKYPFROMBALG-VNKDHWASSA-N

Compound name

[(2E,4E)-hexa-2,4-dienyl] acetate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 189
Patents: 140.08372 Da
Monoisotopic Mass: 1.6
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]+	141.090996	130.0
[M+Na]+	163.072938	137.4
[M-H]-	139.076444	130.3
[M+NH4]+	158.117543	151.9
[M+K]+	179.046878	136.3
[M+H-H2O]+	123.080980	125.6
[M+HCOO]-	185.081921	153.4
[M+CH3COO]-	199.097571	173.2
[M+Na-2H]-	161.058386	135.0
[M]+	140.08317142	132.0
[M]-	140.08426858	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe