CID 253681

17702-83-9

Structural Information

Molecular Formula

C₁₆H₂₀BrNO₂

SMILES

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

InChI

InChI=1S/C16H20BrNO2/c17-11-7-3-1-2-4-8-12-18-15(19)13-9-5-6-10-14(13)16(18)20/h5-6,9-10H,1-4,7-8,11-12H2

InChIKey

LAMUQORCSIHVMC-UHFFFAOYSA-N

Compound name

2-(8-bromooctyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 195
Patents: 337.06775 Da
Monoisotopic Mass: 4.8
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]+	338.07503	177.0
[M+Na]+	360.05697	178.9
[M+NH4]+	355.10157	180.5
[M+K]+	376.03091	178.4
[M-H]-	336.06047	176.3
[M+Na-2H]-	358.04242	176.6
[M]+	337.06720	175.7
[M]-	337.06830	175.7

Literature stripe

literature stripe

Patent stripe

patents stripe