CID 69775951

828934-76-5

Structural Information

Molecular Formula

C₄H₅ClN₂O₂S₂

SMILES

CS(=O)(=O)C1=NC(=NS1)CCl

InChI

InChI=1S/C4H5ClN2O2S2/c1-11(8,9)4-6-3(2-5)7-10-4/h2H2,1H3

InChIKey

ZNKVZYWDORWPCR-UHFFFAOYSA-N

Compound name

3-(chloromethyl)-5-methylsulfonyl-1,2,4-thiadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 211.9481 Da
Monoisotopic Mass: 0.8
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]+	212.95538	139.3
[M+Na]+	234.93732	151.4
[M-H]-	210.94082	141.5
[M+NH4]+	229.98192	159.1
[M+K]+	250.91126	147.2
[M+H-H2O]+	194.94536	134.7
[M+HCOO]-	256.94630	147.4
[M+CH3COO]-	270.96195	178.3
[M+Na-2H]-	232.92277	140.8
[M]+	211.94755	144.8
[M]-	211.94865	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe