CID 3759744

51132-00-4

Structural Information

Molecular Formula

C₁₂H₁₀BrNO₃

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CCC(=O)CBr

InChI

InChI=1S/C12H10BrNO3/c13-7-8(15)5-6-14-11(16)9-3-1-2-4-10(9)12(14)17/h1-4H,5-7H2

InChIKey

PTPZBCHKQSHXQZ-UHFFFAOYSA-N

Compound name

2-(4-bromo-3-oxobutyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 168
Patents: 294.9844 Da
Monoisotopic Mass: 1.9
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]+	295.99168	157.0
[M+Na]+	317.97362	169.5
[M-H]-	293.97712	163.1
[M+NH4]+	313.01822	177.8
[M+K]+	333.94756	158.2
[M+H-H2O]+	277.98166	156.9
[M+HCOO]-	339.98260	176.3
[M+CH3COO]-	353.99825	198.0
[M+Na-2H]-	315.95907	161.1
[M]+	294.98385	177.7
[M]-	294.98495	177.7

Literature stripe

literature stripe

Patent stripe

patents stripe