CID 96279

1-(trichloromethylmercapto) pyrazole

Structural Information

Molecular Formula

C₄H₃Cl₃N₂S

SMILES

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

InChI

InChI=1S/C4H3Cl3N2S/c5-4(6,7)10-9-3-1-2-8-9/h1-3H

InChIKey

VDRPADALJJQJTN-UHFFFAOYSA-N

Compound name

1-(trichloromethylsulfanyl)pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 215.90825 Da
Monoisotopic Mass: 2.7
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]+	216.91553	140.0
[M+Na]+	238.89747	150.6
[M-H]-	214.90097	140.0
[M+NH4]+	233.94207	159.3
[M+K]+	254.87141	146.0
[M+H-H2O]+	198.90551	135.2
[M+HCOO]-	260.90645	142.0
[M+CH3COO]-	274.92210	180.0
[M+Na-2H]-	236.88292	142.4
[M]+	215.90770	142.8
[M]-	215.90880	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe