CID 886559

1-(1,3-diphenyl-1h-pyrazole-4-carbothioyl)piperidine

Structural Information

Molecular Formula

C₂₁H₂₁N₃S

SMILES

C1CCN(CC1)C(=S)C2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C21H21N3S/c25-21(23-14-8-3-9-15-23)19-16-24(18-12-6-2-7-13-18)22-20(19)17-10-4-1-5-11-17/h1-2,4-7,10-13,16H,3,8-9,14-15H2

InChIKey

CGHSKLJYMZVMHM-UHFFFAOYSA-N

Compound name

(1,3-diphenylpyrazol-4-yl)-piperidin-1-ylmethanethione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 347.14563 Da
Monoisotopic Mass: 4.5
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]+	348.152906	182.7
[M+Na]+	370.134848	188.8
[M-H]-	346.138354	190.8
[M+NH4]+	365.179453	193.4
[M+K]+	386.108788	181.4
[M+H-H2O]+	330.142890	171.9
[M+HCOO]-	392.143831	194.6
[M+CH3COO]-	406.159481	191.5
[M+Na-2H]-	368.120296	180.6
[M]+	347.14508142	178.9
[M]-	347.14617858	178.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.