CID 300810

67116-19-2

Structural Information

Molecular Formula

C₆H₆O₃

SMILES

CC1=CC(=O)OC(=O)C1

InChI

InChI=1S/C6H6O3/c1-4-2-5(7)9-6(8)3-4/h2H,3H2,1H3

InChIKey

RUMVLFICHAFVGF-UHFFFAOYSA-N

Compound name

4-methyl-3H-pyran-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 126.03169 Da
Monoisotopic Mass: 0.0
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]+	127.03897	118.4
[M+Na]+	149.02091	127.6
[M-H]-	125.02441	123.4
[M+NH4]+	144.06551	139.7
[M+K]+	164.99485	128.3
[M+H-H2O]+	109.02895	113.8
[M+HCOO]-	171.02989	141.4
[M+CH3COO]-	185.04554	169.5
[M+Na-2H]-	147.00636	126.2
[M]+	126.03114	118.8
[M]-	126.03224	118.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe