CID 11030831

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

Structural Information

Molecular Formula

C₄H₃F₃N₂S₂

SMILES

CSC1=NN=C(S1)C(F)(F)F

InChI

InChI=1S/C4H3F3N2S2/c1-10-3-9-8-2(11-3)4(5,6)7/h1H3

InChIKey

ULROOIOMHZXHRY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 113
Patents: 199.96898 Da
Monoisotopic Mass: 2.1
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]+	200.97626	130.0
[M+Na]+	222.95820	141.7
[M-H]-	198.96170	128.0
[M+NH4]+	218.00280	149.6
[M+K]+	238.93214	138.2
[M+H-H2O]+	182.96624	122.0
[M+HCOO]-	244.96718	139.0
[M+CH3COO]-	258.98283	179.7
[M+Na-2H]-	220.94365	130.4
[M]+	199.96843	129.6
[M]-	199.96953	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe