CID 259091

Ethyl 5-bromoindole-2-carboxylate

Structural Information

Molecular Formula

C₁₁H₁₀BrNO₂

SMILES

CCOC(=O)C1=CC2=C(N1)C=CC(=C2)Br

InChI

InChI=1S/C11H10BrNO2/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3-6,13H,2H2,1H3

InChIKey

LWRLKENDQISGEU-UHFFFAOYSA-N

Compound name

ethyl 5-bromo-1H-indole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 657
Patents: 266.9895 Da
Monoisotopic Mass: 3.9
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]+	267.996776	151.2
[M+Na]+	289.978718	164.4
[M-H]-	265.982224	156.6
[M+NH4]+	285.023323	172.6
[M+K]+	305.952658	152.8
[M+H-H2O]+	249.986760	151.3
[M+HCOO]-	311.987701	171.6
[M+CH3COO]-	326.003351	190.2
[M+Na-2H]-	287.964166	157.7
[M]+	266.98895142	172.1
[M]-	266.99004858	172.1

Literature stripe

literature stripe

Patent stripe

patents stripe