CID 81592362

1526742-10-8

Structural Information

Molecular Formula

C₁₁H₉BrClNO₂

SMILES

CCOC(=O)C1=CC2=C(N1)C=C(C=C2Br)Cl

InChI

InChI=1S/C11H9BrClNO2/c1-2-16-11(15)10-5-7-8(12)3-6(13)4-9(7)14-10/h3-5,14H,2H2,1H3

InChIKey

OZOKUDUQOZYTTL-UHFFFAOYSA-N

Compound name

ethyl 4-bromo-6-chloro-1H-indole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 300.95053 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]+	301.95781	155.9
[M+Na]+	323.93975	170.9
[M-H]-	299.94325	161.5
[M+NH4]+	318.98435	177.2
[M+K]+	339.91369	157.4
[M+H-H2O]+	283.94779	156.8
[M+HCOO]-	345.94873	171.9
[M+CH3COO]-	359.96438	194.8
[M+Na-2H]-	321.92520	161.4
[M]+	300.94998	179.0
[M]-	300.95108	179.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe