CID 4500012

4-bromoisatin

Structural Information

Molecular Formula

C₈H₄BrNO₂

SMILES

C1=CC2=C(C(=C1)Br)C(=O)C(=O)N2

InChI

InChI=1S/C8H4BrNO2/c9-4-2-1-3-5-6(4)7(11)8(12)10-5/h1-3H,(H,10,11,12)

InChIKey

ITRAKBJPMLKWIW-UHFFFAOYSA-N

Compound name

4-bromo-1H-indole-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 378
Patents: 224.94254 Da
Monoisotopic Mass: 1.4
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]+	225.94982	141.6
[M+Na]+	247.93176	144.6
[M+NH4]+	242.97636	146.2
[M+K]+	263.90570	146.3
[M-H]-	223.93526	140.9
[M+Na-2H]-	245.91721	143.0
[M]+	224.94199	140.4
[M]-	224.94309	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe