CID 58010568

1001076-86-3

Structural Information

Molecular Formula

C₆H₅BrClNO₂S

SMILES

CS(=O)(=O)C1=CC(=C(N=C1)Cl)Br

InChI

InChI=1S/C6H5BrClNO2S/c1-12(10,11)4-2-5(7)6(8)9-3-4/h2-3H,1H3

InChIKey

GBIKYUYDNTZYDS-UHFFFAOYSA-N

Compound name

3-bromo-2-chloro-5-methylsulfonylpyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 76
Patents: 268.8913 Da
Monoisotopic Mass: 1.7
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]+	269.898576	132.5
[M+Na]+	291.880518	148.2
[M-H]-	267.884024	139.1
[M+NH4]+	286.925123	153.6
[M+K]+	307.854458	135.2
[M+H-H2O]+	251.888560	134.3
[M+HCOO]-	313.889501	144.5
[M+CH3COO]-	327.905151	187.8
[M+Na-2H]-	289.865966	140.1
[M]+	268.89075142	155.9
[M]-	268.89184858	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe