CID 21698281

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

Structural Information

Molecular Formula

C₄H₂ClF₃N₂S

SMILES

C(C1=NN=C(S1)C(F)(F)F)Cl

InChI

InChI=1S/C4H2ClF3N2S/c5-1-2-9-10-3(11-2)4(6,7)8/h1H2

InChIKey

ITNASIFWWJRCED-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 201.95793 Da
Monoisotopic Mass: 1.7
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]+	202.96521	137.7
[M+Na]+	224.94715	146.5
[M+NH4]+	219.99175	143.8
[M+K]+	240.92109	141.5
[M-H]-	200.95065	133.6
[M+Na-2H]-	222.93260	140.8
[M]+	201.95738	138.1
[M]-	201.95848	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe