CID 339582

111451-94-6

Structural Information

Molecular Formula

C₄H₄F₃N₃S

SMILES

CSC1=NNC(=N1)C(F)(F)F

InChI

InChI=1S/C4H4F3N3S/c1-11-3-8-2(9-10-3)4(5,6)7/h1H3,(H,8,9,10)

InChIKey

LEAHFTZWPOBSNA-UHFFFAOYSA-N

Compound name

3-methylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 183.0078 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]+	184.01508	129.9
[M+Na]+	205.99702	141.1
[M-H]-	182.00052	125.3
[M+NH4]+	201.04162	148.0
[M+K]+	221.97096	137.8
[M+H-H2O]+	166.00506	121.3
[M+HCOO]-	228.00600	141.7
[M+CH3COO]-	242.02165	174.9
[M+Na-2H]-	203.98247	132.3
[M]+	183.00725	127.1
[M]-	183.00835	127.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe