CID 319286

38275-48-8

Structural Information

Molecular Formula

C₅H₅BrN₂O₂S

SMILES

CS(=O)(=O)C1=NC=C(C=N1)Br

InChI

InChI=1S/C5H5BrN2O2S/c1-11(9,10)5-7-2-4(6)3-8-5/h2-3H,1H3

InChIKey

MVIRMXABVKJKAR-UHFFFAOYSA-N

Compound name

5-bromo-2-methylsulfonylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 290
Patents: 235.9255 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]+	236.93278	127.3
[M+Na]+	258.91472	141.9
[M-H]-	234.91822	132.3
[M+NH4]+	253.95932	147.3
[M+K]+	274.88866	130.7
[M+H-H2O]+	218.92276	127.8
[M+HCOO]-	280.92370	143.0
[M+CH3COO]-	294.93935	182.9
[M+Na-2H]-	256.90017	136.3
[M]+	235.92495	148.9
[M]-	235.92605	148.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe