CID 54595445

1-{[1-(2-fluorophenyl)-1h-pyrazol-4-yl]sulfanyl}-n,n-dimethylformamide

Structural Information

Molecular Formula

C₁₂H₁₂FN₃OS

SMILES

CN(C)C(=O)SC1=CN(N=C1)C2=CC=CC=C2F

InChI

InChI=1S/C12H12FN3OS/c1-15(2)12(17)18-9-7-14-16(8-9)11-6-4-3-5-10(11)13/h3-8H,1-2H3

InChIKey

HBCJGVGDHFKURT-UHFFFAOYSA-N

Compound name

S-[1-(2-fluorophenyl)pyrazol-4-yl] N,N-dimethylcarbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 265.0685 Da
Monoisotopic Mass: 2.3
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]+	266.075776	156.9
[M+Na]+	288.057718	166.2
[M-H]-	264.061224	162.1
[M+NH4]+	283.102323	173.9
[M+K]+	304.031658	163.1
[M+H-H2O]+	248.065760	147.9
[M+HCOO]-	310.066701	175.0
[M+CH3COO]-	324.082351	198.9
[M+Na-2H]-	286.043166	157.1
[M]+	265.06795142	159.8
[M]-	265.06904858	159.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.