CID 91926779

1333077-61-4

Structural Information

Molecular Formula

C₅H₅IN₂O₂S

SMILES

CS(=O)(=O)C1=NC=CC(=N1)I

InChI

InChI=1S/C5H5IN2O2S/c1-11(9,10)5-7-3-2-4(6)8-5/h2-3H,1H3

InChIKey

WJCTXRZJCMUMIR-UHFFFAOYSA-N

Compound name

4-iodo-2-methylsulfonylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 283.91165 Da
Monoisotopic Mass: 0.5
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]+	284.91893	139.9
[M+Na]+	306.90087	143.6
[M-H]-	282.90437	134.9
[M+NH4]+	301.94547	153.3
[M+K]+	322.87481	147.0
[M+H-H2O]+	266.90891	130.2
[M+HCOO]-	328.90985	152.2
[M+CH3COO]-	342.92550	184.0
[M+Na-2H]-	304.88632	134.3
[M]+	283.91110	140.1
[M]-	283.91220	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe