CID 66545201

7-chloro-6-hydroxy-5-methyl-2,3-dihydro-1h-isoindol-1-one

Structural Information

Molecular Formula

C₉H₈ClNO₂

SMILES

CC1=CC2=C(C(=C1O)Cl)C(=O)NC2

InChI

InChI=1S/C9H8ClNO2/c1-4-2-5-3-11-9(13)6(5)7(10)8(4)12/h2,12H,3H2,1H3,(H,11,13)

InChIKey

QVDBWIVQDRJMDO-UHFFFAOYSA-N

Compound name

7-chloro-6-hydroxy-5-methyl-2,3-dihydroisoindol-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 197.02435 Da
Monoisotopic Mass: 1.4
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]+	198.031626	138.5
[M+Na]+	220.013568	150.1
[M-H]-	196.017074	139.9
[M+NH4]+	215.058173	159.7
[M+K]+	235.987508	144.4
[M+H-H2O]+	180.021610	134.4
[M+HCOO]-	242.022551	153.9
[M+CH3COO]-	256.038201	178.3
[M+Na-2H]-	217.999016	142.1
[M]+	197.02380142	138.9
[M]-	197.02489858	138.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.