CID 54274939

5-chloro-3-((methylthio)methyl)-1,2,4-thiadiazole

Structural Information

Molecular Formula

C₄H₅ClN₂S₂

SMILES

CSCC1=NSC(=N1)Cl

InChI

InChI=1S/C4H5ClN2S2/c1-8-2-3-6-4(5)9-7-3/h2H2,1H3

InChIKey

RMTNMQJNDBSWIQ-UHFFFAOYSA-N

Compound name

5-chloro-3-(methylsulfanylmethyl)-1,2,4-thiadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 179.95827 Da
Monoisotopic Mass: 2.2
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]+	180.96555	129.1
[M+Na]+	202.94749	140.9
[M-H]-	178.95099	131.1
[M+NH4]+	197.99209	150.4
[M+K]+	218.92143	136.8
[M+H-H2O]+	162.95553	124.2
[M+HCOO]-	224.95647	137.9
[M+CH3COO]-	238.97212	143.0
[M+Na-2H]-	200.93294	129.7
[M]+	179.95772	133.8
[M]-	179.95882	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe