CID 12137098

1-(5-bromo-1h-indol-3-yl)ethanone

Structural Information

Molecular Formula

C₁₀H₈BrNO

SMILES

CC(=O)C1=CNC2=C1C=C(C=C2)Br

InChI

InChI=1S/C10H8BrNO/c1-6(13)9-5-12-10-3-2-7(11)4-8(9)10/h2-5,12H,1H3

InChIKey

RMCQCVYGHWTDSP-UHFFFAOYSA-N

Compound name

1-(5-bromo-1H-indol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 169
Patents: 236.97893 Da
Monoisotopic Mass: 2.8
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]+	237.986206	143.6
[M+Na]+	259.968148	157.3
[M-H]-	235.971654	149.2
[M+NH4]+	255.012753	166.2
[M+K]+	275.942088	145.4
[M+H-H2O]+	219.976190	144.1
[M+HCOO]-	281.977131	164.2
[M+CH3COO]-	295.992781	186.1
[M+Na-2H]-	257.953596	150.6
[M]+	236.97838142	163.0
[M]-	236.97947858	163.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe