CID 117768

1-(trichloromethylmercapto)-4-methylpyrazole

Structural Information

Molecular Formula

C₅H₅Cl₃N₂S

SMILES

CC1=CN(N=C1)SC(Cl)(Cl)Cl

InChI

InChI=1S/C5H5Cl3N2S/c1-4-2-9-10(3-4)11-5(6,7)8/h2-3H,1H3

InChIKey

HAFGIUUKMOFFKM-UHFFFAOYSA-N

Compound name

4-methyl-1-(trichloromethylsulfanyl)pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 229.9239 Da
Monoisotopic Mass: 3.1
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]+	230.93118	144.2
[M+Na]+	252.91312	155.2
[M-H]-	228.91662	144.5
[M+NH4]+	247.95772	163.3
[M+K]+	268.88706	150.4
[M+H-H2O]+	212.92116	139.6
[M+HCOO]-	274.92210	145.9
[M+CH3COO]-	288.93775	183.9
[M+Na-2H]-	250.89857	145.5
[M]+	229.92335	147.8
[M]-	229.92445	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe