CID 181147

Einecs 278-967-5

Structural Information

Molecular Formula

C₉H₆O₂

SMILES

C=C1C2=CC=CC=C2OC1=O

InChI

InChI=1S/C9H6O2/c1-6-7-4-2-3-5-8(7)11-9(6)10/h2-5H,1H2

InChIKey

LKSYKIHTIDDYJY-UHFFFAOYSA-N

Compound name

3-methylidene-1-benzofuran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 146.03677 Da
Monoisotopic Mass: 2.0
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]+	147.044046	124.2
[M+Na]+	169.025988	134.6
[M-H]-	145.029494	130.2
[M+NH4]+	164.070593	147.6
[M+K]+	184.999928	133.1
[M+H-H2O]+	129.034030	119.9
[M+HCOO]-	191.034971	148.1
[M+CH3COO]-	205.050621	173.6
[M+Na-2H]-	167.011436	131.9
[M]+	146.03622142	125.2
[M]-	146.03731858	125.2

Literature stripe

literature stripe

Patent stripe

patents stripe