CID 740000

5-(2,5-dimethylobenzylidene)-2-thiohydantoin

Structural Information

Molecular Formula

C₁₂H₁₂N₂OS

SMILES

CC1=CC(=C(C=C1)C)/C=C/2\C(=O)NC(=S)N2

InChI

InChI=1S/C12H12N2OS/c1-7-3-4-8(2)9(5-7)6-10-11(15)14-12(16)13-10/h3-6H,1-2H3,(H2,13,14,15,16)/b10-6+

InChIKey

YQHKAEVDOIEIIM-UXBLZVDNSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 232.06703 Da
Monoisotopic Mass: 2.4
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]+	233.074306	152.4
[M+Na]+	255.056248	162.2
[M-H]-	231.059754	154.6
[M+NH4]+	250.100853	169.4
[M+K]+	271.030188	155.2
[M+H-H2O]+	215.064290	146.3
[M+HCOO]-	277.065231	165.6
[M+CH3COO]-	291.080881	184.2
[M+Na-2H]-	253.041696	150.0
[M]+	232.06648142	149.4
[M]-	232.06757858	149.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.