CID 2726125

N-[(aminothioxomethyl)amino](4-chlorophenyl)carboxamide

Structural Information

Molecular Formula

C₈H₈ClN₃OS

SMILES

C1=CC(=CC=C1C(=O)NNC(=S)N)Cl

InChI

InChI=1S/C8H8ClN3OS/c9-6-3-1-5(2-4-6)7(13)11-12-8(10)14/h1-4H,(H,11,13)(H3,10,12,14)

InChIKey

UGFXGRGNIXLGFM-UHFFFAOYSA-N

Compound name

[(4-chlorobenzoyl)amino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 229.00766 Da
Monoisotopic Mass: 0.7
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]+	230.01494	146.9
[M+Na]+	251.99688	153.9
[M-H]-	228.00038	150.3
[M+NH4]+	247.04148	165.1
[M+K]+	267.97082	148.9
[M+H-H2O]+	212.00492	141.5
[M+HCOO]-	274.00586	162.7
[M+CH3COO]-	288.02151	191.3
[M+Na-2H]-	249.98233	149.0
[M]+	229.00711	146.2
[M]-	229.00821	146.2

Literature stripe

literature stripe

Patent stripe

patents stripe