CID 688404

5-bromo-4-chloro-(1h-indol-3-yl) butanoate

Structural Information

Molecular Formula

C₁₂H₁₁BrClNO₂

SMILES

CCCC(=O)OC1=CNC2=C1C(=C(C=C2)Br)Cl

InChI

InChI=1S/C12H11BrClNO2/c1-2-3-10(16)17-9-6-15-8-5-4-7(13)12(14)11(8)9/h4-6,15H,2-3H2,1H3

InChIKey

UKTKOBRRRRODGL-UHFFFAOYSA-N

Compound name

(5-bromo-4-chloro-1H-indol-3-yl) butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 82
Patents: 314.96616 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]+	315.97344	160.6
[M+Na]+	337.95538	175.2
[M-H]-	313.95888	166.0
[M+NH4]+	332.99998	181.4
[M+K]+	353.92932	161.4
[M+H-H2O]+	297.96342	161.3
[M+HCOO]-	359.96436	176.2
[M+CH3COO]-	373.98001	197.5
[M+Na-2H]-	335.94083	165.6
[M]+	314.96561	184.0
[M]-	314.96671	184.0

Literature stripe

literature stripe

Patent stripe

patents stripe