CID 2797490

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

Structural Information

Molecular Formula

C₃H₂Cl₂N₂S

SMILES

C(C1=C(SN=N1)Cl)Cl

InChI

InChI=1S/C3H2Cl2N2S/c4-1-2-3(5)8-7-6-2/h1H2

InChIKey

DADXWROZAWLOFB-UHFFFAOYSA-N

Compound name

5-chloro-4-(chloromethyl)thiadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 105
Patents: 167.93158 Da
Monoisotopic Mass: 1.8
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]+	168.93886	125.9
[M+Na]+	190.92080	137.9
[M-H]-	166.92430	127.2
[M+NH4]+	185.96540	147.6
[M+K]+	206.89474	133.9
[M+H-H2O]+	150.92884	121.0
[M+HCOO]-	212.92978	135.3
[M+CH3COO]-	226.94543	140.0
[M+Na-2H]-	188.90625	128.8
[M]+	167.93103	129.9
[M]-	167.93213	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe