CID 3033959

Ontianil

Structural Information

Molecular Formula

C₁₃H₁₂ClNO₂S

SMILES

C1CC(=O)C(C(=O)C1)C(=S)NC2=CC=C(C=C2)Cl

InChI

InChI=1S/C13H12ClNO2S/c14-8-4-6-9(7-5-8)15-13(18)12-10(16)2-1-3-11(12)17/h4-7,12H,1-3H2,(H,15,18)

InChIKey

KBMXZBWIWSRALH-UHFFFAOYSA-N

Compound name

N-(4-chlorophenyl)-2,6-dioxocyclohexane-1-carbothioamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 50
Patents: 281.02774 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]+	282.035016	159.8
[M+Na]+	304.016958	166.9
[M-H]-	280.020464	166.3
[M+NH4]+	299.061563	176.8
[M+K]+	319.990898	161.1
[M+H-H2O]+	264.025000	154.1
[M+HCOO]-	326.025941	171.5
[M+CH3COO]-	340.041591	197.7
[M+Na-2H]-	302.002406	159.6
[M]+	281.02719142	159.2
[M]-	281.02828858	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe