CID 77553

3-acetylcoumarin

Structural Information

Molecular Formula

C₁₁H₈O₃

SMILES

CC(=O)C1=CC2=CC=CC=C2OC1=O

InChI

InChI=1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3

InChIKey

CSPIFKKOBWYOEX-UHFFFAOYSA-N

Compound name

3-acetylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 46
References: 941
Patents: 188.04735 Da
Monoisotopic Mass: 1.8
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]+	189.054626	133.8
[M+Na]+	211.036568	144.0
[M-H]-	187.040074	139.9
[M+NH4]+	206.081173	153.6
[M+K]+	227.010508	142.8
[M+H-H2O]+	171.044610	128.0
[M+HCOO]-	233.045551	156.8
[M+CH3COO]-	247.061201	182.5
[M+Na-2H]-	209.022016	142.7
[M]+	188.04680142	137.0
[M]-	188.04789858	137.0

Literature stripe

literature stripe

Patent stripe

patents stripe