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: 392
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]+	225.949816	137.9
[M+Na]+	247.931758	151.9
[M-H]-	223.935264	143.4
[M+NH4]+	242.976363	161.0
[M+K]+	263.905698	140.2
[M+H-H2O]+	207.939800	138.8
[M+HCOO]-	269.940741	157.7
[M+CH3COO]-	283.956391	182.4
[M+Na-2H]-	245.917206	144.7
[M]+	224.94199142	155.6
[M]-	224.94308858	155.6

Literature stripe

literature stripe

Patent stripe

patents stripe