CID 61579

13108-52-6

Structural Information

Molecular Formula

C₆H₃Cl₄NO₂S

SMILES

CS(=O)(=O)C1=C(C(=NC(=C1Cl)Cl)Cl)Cl

InChI

InChI=1S/C6H3Cl4NO2S/c1-14(12,13)4-2(7)5(9)11-6(10)3(4)8/h1H3

InChIKey

NMCCNOZOBBWFMN-UHFFFAOYSA-N

Compound name

2,3,5,6-tetrachloro-4-methylsulfonylpyridine

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 9
References: 10630
Patents: 292.86386 Da
Monoisotopic Mass: 3.3
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]+	293.87114	149.4
[M+Na]+	315.85308	161.5
[M-H]-	291.85658	150.6
[M+NH4]+	310.89768	165.7
[M+K]+	331.82702	156.2
[M+H-H2O]+	275.86112	147.2
[M+HCOO]-	337.86206	147.0
[M+CH3COO]-	351.87771	196.1
[M+Na-2H]-	313.83853	150.2
[M]+	292.86331	154.0
[M]-	292.86441	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe