CID 441575

Parasorbic acid

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

C[C@H]1CC=CC(=O)O1

InChI

InChI=1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3/t5-/m0/s1

InChIKey

DYNKRGCMLGUEMN-YFKPBYRVSA-N

Compound name

(2S)-2-methyl-2,3-dihydropyran-6-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 7
References: 286
Patents: 112.05243 Da
Monoisotopic Mass: 1.1
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]+	113.059706	117.6
[M+Na]+	135.041648	125.6
[M-H]-	111.045154	122.2
[M+NH4]+	130.086253	139.3
[M+K]+	151.015588	126.4
[M+H-H2O]+	95.049690	112.9
[M+HCOO]-	157.050631	140.2
[M+CH3COO]-	171.066281	167.1
[M+Na-2H]-	133.027096	126.1
[M]+	112.05188142	116.9
[M]-	112.05297858	116.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.