CID 717420

Akos000411588

Structural Information

Molecular Formula

C₁₀H₇ClN₂OS

SMILES

C1=CC(=CC=C1/C=C/2\C(=O)NC(=S)N2)Cl

InChI

InChI=1S/C10H7ClN2OS/c11-7-3-1-6(2-4-7)5-8-9(14)13-10(15)12-8/h1-5H,(H2,12,13,14,15)/b8-5+

InChIKey

QNVGUGFRTRAWCL-VMPITWQZSA-N

Compound name

(5E)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 237.99677 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]+	239.00405	150.7
[M+Na]+	260.98599	160.9
[M-H]-	236.98949	152.7
[M+NH4]+	256.03059	167.9
[M+K]+	276.95993	152.9
[M+H-H2O]+	220.99403	145.1
[M+HCOO]-	282.99497	159.8
[M+CH3COO]-	297.01062	162.1
[M+Na-2H]-	258.97144	149.4
[M]+	237.99622	148.2
[M]-	237.99732	148.2

Literature stripe

literature stripe

Patent stripe

patents stripe