CID 84615

14737-80-5

Structural Information

Molecular Formula

C₉H₃Cl₄NO₂

SMILES

CN1C(=O)C2=C(C1=O)C(=C(C(=C2Cl)Cl)Cl)Cl

InChI

InChI=1S/C9H3Cl4NO2/c1-14-8(15)2-3(9(14)16)5(11)7(13)6(12)4(2)10/h1H3

InChIKey

OHCSZUQRNNNMRG-UHFFFAOYSA-N

Compound name

4,5,6,7-tetrachloro-2-methylisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 92
Patents: 296.89178 Da
Monoisotopic Mass: 3.4
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]+	297.89906	157.9
[M+Na]+	319.88100	172.1
[M-H]-	295.88450	159.0
[M+NH4]+	314.92560	176.4
[M+K]+	335.85494	165.7
[M+H-H2O]+	279.88904	155.2
[M+HCOO]-	341.88998	159.8
[M+CH3COO]-	355.90563	201.8
[M+Na-2H]-	317.86645	156.9
[M]+	296.89123	161.8
[M]-	296.89233	161.8

Literature stripe

literature stripe

Patent stripe

patents stripe