CID 4548516

130400-64-5

Structural Information

Molecular Formula

C₁₂H₁₂BrNO₂

SMILES

CC(CCN1C(=O)C2=CC=CC=C2C1=O)Br

InChI

InChI=1S/C12H12BrNO2/c1-8(13)6-7-14-11(15)9-4-2-3-5-10(9)12(14)16/h2-5,8H,6-7H2,1H3

InChIKey

UAGMPSBTOFTTGY-UHFFFAOYSA-N

Compound name

2-(3-bromobutyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 281.00513 Da
Monoisotopic Mass: 3.0
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]+	282.012406	156.2
[M+Na]+	303.994348	168.6
[M-H]-	279.997854	162.3
[M+NH4]+	299.038953	177.7
[M+K]+	319.968288	157.3
[M+H-H2O]+	264.002390	156.2
[M+HCOO]-	326.003331	175.1
[M+CH3COO]-	340.018981	196.9
[M+Na-2H]-	301.979796	160.1
[M]+	281.00458142	176.2
[M]-	281.00567858	176.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe