CID 3059615

Piperidine, 1-(4-((((4-chlorophenyl)amino)thioxomethyl)amino)benzoyl)-

Structural Information

Molecular Formula

C₁₉H₂₀ClN₃OS

SMILES

C1CCN(CC1)C(=O)C2=CC=C(C=C2)NC(=S)NC3=CC=C(C=C3)Cl

InChI

InChI=1S/C19H20ClN3OS/c20-15-6-10-17(11-7-15)22-19(25)21-16-8-4-14(5-9-16)18(24)23-12-2-1-3-13-23/h4-11H,1-3,12-13H2,(H2,21,22,25)

InChIKey

PUTXZAFKLFEBDA-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 373.10156 Da
Monoisotopic Mass: 4.0
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]+	374.108836	185.1
[M+Na]+	396.090778	189.0
[M-H]-	372.094284	192.1
[M+NH4]+	391.135383	196.0
[M+K]+	412.064718	181.7
[M+H-H2O]+	356.098820	176.3
[M+HCOO]-	418.099761	194.7
[M+CH3COO]-	432.115411	193.2
[M+Na-2H]-	394.076226	185.0
[M]+	373.10101142	182.3
[M]-	373.10210858	182.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.