CID 129137533

7-amino-4-chloroisoindolin-1-one

Structural Information

Molecular Formula

C₈H₇ClN₂O

SMILES

C1C2=C(C=CC(=C2C(=O)N1)N)Cl

InChI

InChI=1S/C8H7ClN2O/c9-5-1-2-6(10)7-4(5)3-11-8(7)12/h1-2H,3,10H2,(H,11,12)

InChIKey

OHIMSIPWYQQONK-UHFFFAOYSA-N

Compound name

7-amino-4-chloro-2,3-dihydroisoindol-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 182.02469 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]+	183.03197	133.3
[M+Na]+	205.01391	145.7
[M+NH4]+	200.05851	142.2
[M+K]+	220.98785	141.2
[M-H]-	181.01741	134.9
[M+Na-2H]-	202.99936	138.1
[M]+	182.02414	135.5
[M]-	182.02524	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe