CID 16729014

Chembl230378

Structural Information

Molecular Formula

C₈H₈ClN₃OS

SMILES

C1=CC(=CC=C1/C=N/NC(=S)NO)Cl

InChI

InChI=1S/C8H8ClN3OS/c9-7-3-1-6(2-4-7)5-10-11-8(14)12-13/h1-5,13H,(H2,11,12,14)/b10-5+

InChIKey

CISVIHJZRRQXMK-BJMVGYQFSA-N

Compound name

1-[(E)-(4-chlorophenyl)methylideneamino]-3-hydroxythiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 229.00766 Da
Monoisotopic Mass: 1.7
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	146.1
[M+Na]+	251.99688	153.4
[M-H]-	228.00038	150.0
[M+NH4]+	247.04148	164.6
[M+K]+	267.97082	148.2
[M+H-H2O]+	212.00492	140.5
[M+HCOO]-	274.00586	163.5
[M+CH3COO]-	288.02151	191.0
[M+Na-2H]-	249.98233	150.4
[M]+	229.00711	146.9
[M]-	229.00821	146.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.