CID 24229240

757978-19-1

Structural Information

Molecular Formula

C₁₃H₈BrIN₂O₂S

SMILES

C1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2N=CC(=C3)Br)I

InChI

InChI=1S/C13H8BrIN2O2S/c14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10/h1-8H

InChIKey

BVYHANZXUBVRRV-UHFFFAOYSA-N

Compound name

1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 184
Patents: 461.85345 Da
Monoisotopic Mass: 3.8
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]+	462.86073	171.9
[M+Na]+	484.84267	171.1
[M+NH4]+	479.88727	172.8
[M+K]+	500.81661	172.9
[M-H]-	460.84617	167.9
[M+Na-2H]-	482.82812	166.0
[M]+	461.85290	169.2
[M]-	461.85400	169.2

Literature stripe

literature stripe

Patent stripe

patents stripe