CID 722646

132787-93-0

Structural Information

Molecular Formula

C₁₁H₁₁ClO₂S

SMILES

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

InChI

InChI=1S/C11H11ClO2S/c1-7(13)11(8(2)14)15-10-5-3-9(12)4-6-10/h3-6,11H,1-2H3

InChIKey

GJLNLPQGSJDWOM-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)sulfanylpentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 242.01683 Da
Monoisotopic Mass: 2.8
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]+	243.02411	148.1
[M+Na]+	265.00605	156.0
[M-H]-	241.00955	152.2
[M+NH4]+	260.05065	167.0
[M+K]+	280.97999	152.1
[M+H-H2O]+	225.01409	143.5
[M+HCOO]-	287.01503	160.0
[M+CH3COO]-	301.03068	190.9
[M+Na-2H]-	262.99150	147.8
[M]+	242.01628	153.0
[M]-	242.01738	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe