CID 10537012

189501-33-5

Structural Information

Molecular Formula

C₁₂H₁₄O₂S

SMILES

CC(=O)CCC(=O)C1=CC=C(C=C1)SC

InChI

InChI=1S/C12H14O2S/c1-9(13)3-8-12(14)10-4-6-11(15-2)7-5-10/h4-7H,3,8H2,1-2H3

InChIKey

HSJZPSYCLXIRPN-UHFFFAOYSA-N

Compound name

1-(4-methylsulfanylphenyl)pentane-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 222.07146 Da
Monoisotopic Mass: 1.7
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]+	223.078736	148.2
[M+Na]+	245.060678	155.3
[M-H]-	221.064184	152.0
[M+NH4]+	240.105283	167.1
[M+K]+	261.034618	152.5
[M+H-H2O]+	205.068720	142.2
[M+HCOO]-	267.069661	165.3
[M+CH3COO]-	281.085311	189.3
[M+Na-2H]-	243.046126	148.7
[M]+	222.07091142	152.0
[M]-	222.07200858	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe