CID 68509995

882679-16-5

Structural Information

Molecular Formula

C₉H₆BrNO₂

SMILES

CC1=C(C2=C(C=C1)C(=O)C(=O)N2)Br

InChI

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

InChIKey

DHJTTXFAQSTPSK-UHFFFAOYSA-N

Compound name

7-bromo-6-methyl-1H-indole-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 238.95819 Da
Monoisotopic Mass: 1.8
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]+	239.96547	142.1
[M+Na]+	261.94741	156.4
[M-H]-	237.95091	147.7
[M+NH4]+	256.99201	164.9
[M+K]+	277.92135	144.5
[M+H-H2O]+	221.95545	143.0
[M+HCOO]-	283.95639	161.5
[M+CH3COO]-	297.97204	186.4
[M+Na-2H]-	259.93286	147.7
[M]+	238.95764	160.4
[M]-	238.95874	160.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe