CID 2727223

Bio6a5

Structural Information

Molecular Formula

C₁₄H₁₅ClN₄O₂S₂

SMILES

CNC(=O)N1C(=C(C(=N1)C2=CC=C(C=C2)Cl)SC(=O)NC)SC

InChI

InChI=1S/C14H15ClN4O2S2/c1-16-13(20)19-12(22-3)11(23-14(21)17-2)10(18-19)8-4-6-9(15)7-5-8/h4-7H,1-3H3,(H,16,20)(H,17,21)

InChIKey

VUGREUGBSZUMGI-UHFFFAOYSA-N

Compound name

S-[3-(4-chlorophenyl)-1-(methylcarbamoyl)-5-methylsulfanylpyrazol-4-yl] N-methylcarbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 370.0325 Da
Monoisotopic Mass: 3.2
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]+	371.039776	181.4
[M+Na]+	393.021718	190.5
[M-H]-	369.025224	186.4
[M+NH4]+	388.066323	194.6
[M+K]+	408.995658	183.6
[M+H-H2O]+	353.029760	174.8
[M+HCOO]-	415.030701	189.4
[M+CH3COO]-	429.046351	214.9
[M+Na-2H]-	391.007166	178.7
[M]+	370.03195142	187.3
[M]-	370.03304858	187.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.