CID 23462299

2-(chloromethyl)-5-(propan-2-yl)-1,3,4-thiadiazole

Structural Information

Molecular Formula

C₆H₉ClN₂S

SMILES

CC(C)C1=NN=C(S1)CCl

InChI

InChI=1S/C6H9ClN2S/c1-4(2)6-9-8-5(3-7)10-6/h4H,3H2,1-2H3

InChIKey

QWWJMPKVYFAAML-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-5-propan-2-yl-1,3,4-thiadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 176.0175 Da
Monoisotopic Mass: 2.0
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]+	177.02478	135.4
[M+Na]+	199.00672	147.7
[M+NH4]+	194.05132	144.5
[M+K]+	214.98066	141.0
[M-H]-	175.01022	136.3
[M+Na-2H]-	196.99217	140.4
[M]+	176.01695	138.1
[M]-	176.01805	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe