CID 59772695

918487-84-0

Structural Information

Molecular Formula

C₅H₆INO₂S

SMILES

CS(=O)(=O)C1=CC(=CN1)I

InChI

InChI=1S/C5H6INO2S/c1-10(8,9)5-2-4(6)3-7-5/h2-3,7H,1H3

InChIKey

RWLIUBXWGLSMFD-UHFFFAOYSA-N

Compound name

4-iodo-2-methylsulfonyl-1H-pyrrole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 270.9164 Da
Monoisotopic Mass: 0.9
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]+	271.92368	140.9
[M+Na]+	293.90562	144.2
[M-H]-	269.90912	136.1
[M+NH4]+	288.95022	157.2
[M+K]+	309.87956	147.3
[M+H-H2O]+	253.91366	132.5
[M+HCOO]-	315.91460	153.7
[M+CH3COO]-	329.93025	179.0
[M+Na-2H]-	291.89107	132.3
[M]+	270.91585	139.7
[M]-	270.91695	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe