CID 16099889

Ethyl 2-(6-bromo-1h-indol-3-yl)acetate

Structural Information

Molecular Formula

C₁₂H₁₂BrNO₂

SMILES

CCOC(=O)CC1=CNC2=C1C=CC(=C2)Br

InChI

InChI=1S/C12H12BrNO2/c1-2-16-12(15)5-8-7-14-11-6-9(13)3-4-10(8)11/h3-4,6-7,14H,2,5H2,1H3

InChIKey

DBEHTVLBNORKMZ-UHFFFAOYSA-N

Compound name

ethyl 2-(6-bromo-1H-indol-3-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 281.00513 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]+	282.012406	155.9
[M+Na]+	303.994348	168.7
[M-H]-	279.997854	161.1
[M+NH4]+	299.038953	176.8
[M+K]+	319.968288	156.8
[M+H-H2O]+	264.002390	155.8
[M+HCOO]-	326.003331	176.0
[M+CH3COO]-	340.018981	192.9
[M+Na-2H]-	301.979796	161.8
[M]+	281.00458142	177.1
[M]-	281.00567858	177.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe