CID 23006972

37461-62-4

Structural Information

Molecular Formula

C₃HF₃N₂S₂

SMILES

C1(=NNC(=S)S1)C(F)(F)F

InChI

InChI=1S/C3HF3N2S2/c4-3(5,6)1-7-8-2(9)10-1/h(H,8,9)

InChIKey

MYBNRTPEGGJIBD-UHFFFAOYSA-N

Compound name

5-(trifluoromethyl)-3H-1,3,4-thiadiazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 62
Patents: 185.95332 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]+	186.96060	125.9
[M+Na]+	208.94254	137.8
[M-H]-	184.94604	122.6
[M+NH4]+	203.98714	145.2
[M+K]+	224.91648	132.9
[M+H-H2O]+	168.95058	118.4
[M+HCOO]-	230.95152	133.8
[M+CH3COO]-	244.96717	173.3
[M+Na-2H]-	206.92799	126.3
[M]+	185.95277	122.6
[M]-	185.95387	122.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe