CID 136576026

6-bromo-5,7-difluoro-1h-indole

Structural Information

Molecular Formula

C₈H₄BrF₂N

SMILES

C1=CNC2=C(C(=C(C=C21)F)Br)F

InChI

InChI=1S/C8H4BrF2N/c9-6-5(10)3-4-1-2-12-8(4)7(6)11/h1-3,12H

InChIKey

NISMXLKRCLGJKH-UHFFFAOYSA-N

Compound name

6-bromo-5,7-difluoro-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 230.94952 Da
Monoisotopic Mass: 2.9
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]+	231.956796	139.0
[M+Na]+	253.938738	154.6
[M-H]-	229.942244	142.5
[M+NH4]+	248.983343	162.2
[M+K]+	269.912678	141.9
[M+H-H2O]+	213.946780	138.3
[M+HCOO]-	275.947721	158.8
[M+CH3COO]-	289.963371	154.7
[M+Na-2H]-	251.924186	146.2
[M]+	230.94897142	155.8
[M]-	230.95006858	155.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe