CID 130027822

5-methyl-3,4-dihydro-2h-1-benzopyran-2,4-dione

Structural Information

Molecular Formula

C₁₀H₈O₃

SMILES

CC1=C2C(=O)CC(=O)OC2=CC=C1

InChI

InChI=1S/C10H8O3/c1-6-3-2-4-8-10(6)7(11)5-9(12)13-8/h2-4H,5H2,1H3

InChIKey

CHRBIMFEUNBTHI-UHFFFAOYSA-N

Compound name

5-methylchromene-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 176.04735 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]+	177.054626	130.8
[M+Na]+	199.036568	140.6
[M-H]-	175.040074	136.7
[M+NH4]+	194.081173	151.3
[M+K]+	215.010508	139.6
[M+H-H2O]+	159.044610	125.5
[M+HCOO]-	221.045551	152.3
[M+CH3COO]-	235.061201	180.4
[M+Na-2H]-	197.022016	138.9
[M]+	176.04680142	131.8
[M]-	176.04789858	131.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.