CID 5323650

Methyl sorbate

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

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

InChI

InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+

InChIKey

KWKVAGQCDSHWFK-VNKDHWASSA-N

Compound name

methyl (2E,4E)-hexa-2,4-dienoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 8
References: 2355
Patents: 126.06808 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]+	127.075356	125.3
[M+Na]+	149.057298	133.1
[M-H]-	125.060804	125.8
[M+NH4]+	144.101903	147.8
[M+K]+	165.031238	132.3
[M+H-H2O]+	109.065340	121.1
[M+HCOO]-	171.066281	149.0
[M+CH3COO]-	185.081931	170.2
[M+Na-2H]-	147.042746	130.8
[M]+	126.06753142	127.0
[M]-	126.06862858	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe