CID 68108

Isocoumarin

Structural Information

Molecular Formula

C₉H₆O₂

SMILES

C1=CC=C2C(=C1)C=COC2=O

InChI

InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H

InChIKey

IQZZFVDIZRWADY-UHFFFAOYSA-N

Compound name

isochromen-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 663
References: 8001
Patents: 146.03677 Da
Monoisotopic Mass: 1.9
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]+	147.04405	122.3
[M+Na]+	169.02599	132.6
[M-H]-	145.02949	128.3
[M+NH4]+	164.07059	143.7
[M+K]+	184.99993	131.4
[M+H-H2O]+	129.03403	116.9
[M+HCOO]-	191.03497	146.7
[M+CH3COO]-	205.05062	138.0
[M+Na-2H]-	167.01144	134.2
[M]+	146.03622	124.3
[M]-	146.03732	124.3

Literature stripe

literature stripe

Patent stripe

patents stripe