CID 24229228

887115-53-9

Structural Information

Molecular Formula

C₁₃H₉IN₂O₂S

SMILES

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

InChI

InChI=1S/C13H9IN2O2S/c14-12-9-16(13-11(12)7-4-8-15-13)19(17,18)10-5-2-1-3-6-10/h1-9H

InChIKey

ZYGPVHZEYCZWNX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 103
Patents: 383.94296 Da
Monoisotopic Mass: 3.1
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]+	384.95024	170.6
[M+Na]+	406.93218	177.8
[M+NH4]+	401.97678	174.5
[M+K]+	422.90612	173.8
[M-H]-	382.93568	167.4
[M+Na-2H]-	404.91763	166.3
[M]+	383.94241	170.2
[M]-	383.94351	170.2

Literature stripe

literature stripe

Patent stripe

patents stripe