CID 11769096

5-methoxy-3,4-dihydro-2h-1-benzopyran-3-one

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

COC1=CC=CC2=C1CC(=O)CO2

InChI

InChI=1S/C10H10O3/c1-12-9-3-2-4-10-8(9)5-7(11)6-13-10/h2-4H,5-6H2,1H3

InChIKey

LXLFVZLZBQOFAA-UHFFFAOYSA-N

Compound name

5-methoxy-4H-chromen-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
Patents: 178.06299 Da
Monoisotopic Mass: 1.4
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]+	179.070266	132.7
[M+Na]+	201.052208	141.3
[M-H]-	177.055714	138.1
[M+NH4]+	196.096813	152.8
[M+K]+	217.026148	140.8
[M+H-H2O]+	161.060250	127.0
[M+HCOO]-	223.061191	154.0
[M+CH3COO]-	237.076841	180.0
[M+Na-2H]-	199.037656	141.4
[M]+	178.06244142	134.0
[M]-	178.06353858	134.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe