CID 78092

3-isochromanone

Structural Information

Molecular Formula

C₉H₈O₂

SMILES

C1C2=CC=CC=C2COC1=O

InChI

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

InChIKey

ILHLUZUMRJQEAH-UHFFFAOYSA-N

Compound name

1,4-dihydroisochromen-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 1208
Patents: 148.05243 Da
Monoisotopic Mass: 1.3
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]+	149.059706	125.0
[M+Na]+	171.041648	133.2
[M-H]-	147.045154	130.3
[M+NH4]+	166.086253	146.1
[M+K]+	187.015588	132.4
[M+H-H2O]+	131.049690	119.6
[M+HCOO]-	193.050631	146.5
[M+CH3COO]-	207.066281	173.7
[M+Na-2H]-	169.027096	135.0
[M]+	148.05188142	124.1
[M]-	148.05297858	124.1

Literature stripe

literature stripe

Patent stripe

patents stripe