CID 5060224

744209-63-0

Structural Information

Molecular Formula

C₁₃H₉ClN₂O₂S

SMILES

C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C(C=CN=C32)Cl

InChI

InChI=1S/C13H9ClN2O2S/c14-12-6-8-15-13-11(12)7-9-16(13)19(17,18)10-4-2-1-3-5-10/h1-9H

InChIKey

ZWIKJILDMNXRAR-UHFFFAOYSA-N

Compound name

1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 230
Patents: 292.00732 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]+	293.01460	161.8
[M+Na]+	314.99654	178.2
[M+NH4]+	310.04114	170.6
[M+K]+	330.97048	170.0
[M-H]-	291.00004	165.0
[M+Na-2H]-	312.98199	170.7
[M]+	292.00677	166.0
[M]-	292.00787	166.0

Literature stripe

literature stripe

Patent stripe

patents stripe