CID 87075

5-bromo-1h-indol-3-yl acetate

Structural Information

Molecular Formula

C₁₀H₈BrNO₂

SMILES

CC(=O)OC1=CNC2=C1C=C(C=C2)Br

InChI

InChI=1S/C10H8BrNO2/c1-6(13)14-10-5-12-9-3-2-7(11)4-8(9)10/h2-5,12H,1H3

InChIKey

KFTGECHXNQBTNZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 93
Patents: 252.97385 Da
Monoisotopic Mass: 2.7
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]+	253.98113	146.5
[M+Na]+	275.96307	160.1
[M-H]-	251.96657	152.0
[M+NH4]+	271.00767	168.5
[M+K]+	291.93701	148.7
[M+H-H2O]+	235.97111	146.8
[M+HCOO]-	297.97205	167.2
[M+CH3COO]-	311.98770	187.4
[M+Na-2H]-	273.94852	153.5
[M]+	252.97330	167.1
[M]-	252.97440	167.1

Literature stripe

literature stripe

Patent stripe

patents stripe