CID 230357

2-(3-bromo-2,2-dimethylpropyl)-2,3-dihydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula

C₁₃H₁₄BrNO₂

SMILES

CC(C)(CN1C(=O)C2=CC=CC=C2C1=O)CBr

InChI

InChI=1S/C13H14BrNO2/c1-13(2,7-14)8-15-11(16)9-5-3-4-6-10(9)12(15)17/h3-6H,7-8H2,1-2H3

InChIKey

LQAHBCLEIHEEPN-UHFFFAOYSA-N

Compound name

2-(3-bromo-2,2-dimethylpropyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 295.02078 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]+	296.028056	161.9
[M+Na]+	318.009998	174.5
[M-H]-	294.013504	168.1
[M+NH4]+	313.054603	183.0
[M+K]+	333.983938	163.0
[M+H-H2O]+	278.018040	162.3
[M+HCOO]-	340.018981	179.9
[M+CH3COO]-	354.034631	199.2
[M+Na-2H]-	315.995446	167.2
[M]+	295.02023142	182.4
[M]-	295.02132858	182.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe