CID 16357

2058-72-2

Structural Information

Molecular Formula

C₉H₆BrNO₂

SMILES

CN1C2=C(C=C(C=C2)Br)C(=O)C1=O

InChI

InChI=1S/C9H6BrNO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-4H,1H3

InChIKey

GEEDYJPPYNIZLX-UHFFFAOYSA-N

Compound name

5-bromo-1-methylindole-2,3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 87
Patents: 238.95819 Da
Monoisotopic Mass: 1.3
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]+	239.96547	144.7
[M+Na]+	261.94741	148.3
[M+NH4]+	256.99201	149.4
[M+K]+	277.92135	149.7
[M-H]-	237.95091	144.4
[M+Na-2H]-	259.93286	146.2
[M]+	238.95764	143.8
[M]-	238.95874	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe