CID 135570607

Brn 1255809

Structural Information

Molecular Formula

C₁₃H₈Cl₂O₃S

SMILES

CC(=O)C1=C(/C(=C/C2=C(C=C(C=C2)Cl)Cl)/SC1=O)O

InChI

InChI=1S/C13H8Cl2O3S/c1-6(16)11-12(17)10(19-13(11)18)4-7-2-3-8(14)5-9(7)15/h2-5,17H,1H3/b10-4-

InChIKey

XYLZHDUCHQQIBI-WMZJFQQLSA-N

Compound name

(5Z)-3-acetyl-5-[(2,4-dichlorophenyl)methylidene]-4-hydroxythiophen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 313.95712 Da
Monoisotopic Mass: 3.9
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]+	314.96440	167.6
[M+Na]+	336.94634	181.0
[M+NH4]+	331.99094	175.5
[M+K]+	352.92028	173.6
[M-H]-	312.94984	169.8
[M+Na-2H]-	334.93179	172.0
[M]+	313.95657	171.0
[M]-	313.95767	171.0

Literature stripe

literature stripe

Patent stripe

patents stripe