CID 983732

63586-13-0

Structural Information

Molecular Formula

C₁₅H₇Cl₄NO₂

SMILES

C1=CC=C(C=C1)CN2C(=O)C3=C(C2=O)C(=C(C(=C3Cl)Cl)Cl)Cl

InChI

InChI=1S/C15H7Cl4NO2/c16-10-8-9(11(17)13(19)12(10)18)15(22)20(14(8)21)6-7-4-2-1-3-5-7/h1-5H,6H2

InChIKey

MQFQHWBPMPPVNJ-UHFFFAOYSA-N

Compound name

2-benzyl-4,5,6,7-tetrachloroisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 8
Patents: 372.9231 Da
Monoisotopic Mass: 4.9
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]+	373.93038	179.9
[M+Na]+	395.91232	193.0
[M-H]-	371.91582	183.4
[M+NH4]+	390.95692	195.2
[M+K]+	411.88626	185.4
[M+H-H2O]+	355.92036	174.6
[M+HCOO]-	417.92130	181.2
[M+CH3COO]-	431.93695	190.0
[M+Na-2H]-	393.89777	177.7
[M]+	372.92255	184.4
[M]-	372.92365	184.4

Literature stripe

literature stripe

Patent stripe

patents stripe