CID 265569

5181-36-2

Structural Information

Molecular Formula

C₁₁H₁₀BrNO₃

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)OCCCBr

InChI

InChI=1S/C11H10BrNO3/c12-6-3-7-16-13-10(14)8-4-1-2-5-9(8)11(13)15/h1-2,4-5H,3,6-7H2

InChIKey

QCHIILZRVOHYGP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 282.9844 Da
Monoisotopic Mass: 2.5
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]+	283.991676	153.4
[M+Na]+	305.973618	166.3
[M-H]-	281.977124	159.5
[M+NH4]+	301.018223	174.8
[M+K]+	321.947558	155.3
[M+H-H2O]+	265.981660	153.3
[M+HCOO]-	327.982601	173.8
[M+CH3COO]-	341.998251	195.2
[M+Na-2H]-	303.959066	159.1
[M]+	282.98385142	175.0
[M]-	282.98494858	175.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe