CID 54357

79183-44-1

Structural Information

Molecular Formula

C₁₅H₁₀BrNO₂

SMILES

C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)Br)C(=O)C2=O

InChI

InChI=1S/C15H10BrNO2/c16-11-6-7-13-12(8-11)14(18)15(19)17(13)9-10-4-2-1-3-5-10/h1-8H,9H2

InChIKey

GGXZCVYJRFSCPS-UHFFFAOYSA-N

Compound name

1-benzyl-5-bromoindole-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 30
Patents: 314.9895 Da
Monoisotopic Mass: 3.1
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]+	315.99678	163.8
[M+Na]+	337.97872	177.0
[M-H]-	313.98222	173.3
[M+NH4]+	333.02332	183.9
[M+K]+	353.95266	164.8
[M+H-H2O]+	297.98676	163.2
[M+HCOO]-	359.98770	184.1
[M+CH3COO]-	374.00335	178.5
[M+Na-2H]-	335.96417	168.6
[M]+	314.98895	183.5
[M]-	314.99005	183.5

Literature stripe

literature stripe

Patent stripe

patents stripe