CID 78429

Isochroman-1-one

Structural Information

Molecular Formula

C₉H₈O₂

SMILES

C1COC(=O)C2=CC=CC=C21

InChI

InChI=1S/C9H8O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-4H,5-6H2

InChIKey

XVTAQSGZOGYIEY-UHFFFAOYSA-N

Compound name

3,4-dihydroisochromen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 57
References: 1685
Patents: 148.05243 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]+	149.05971	126.6
[M+Na]+	171.04165	140.7
[M+NH4]+	166.08625	136.7
[M+K]+	187.01559	133.9
[M-H]-	147.04515	131.1
[M+Na-2H]-	169.02710	133.6
[M]+	148.05188	129.9
[M]-	148.05298	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe