CID 574135

882748-58-5

Structural Information

Molecular Formula

C₁₄H₁₄OS₂

SMILES

CC1=CC=C(C=C1)SCCC(=O)C2=CC=CS2

InChI

InChI=1S/C14H14OS2/c1-11-4-6-12(7-5-11)16-10-8-13(15)14-3-2-9-17-14/h2-7,9H,8,10H2,1H3

InChIKey

WNTOHBNVEGKGPN-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)sulfanyl-1-thiophen-2-ylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 262.0486 Da
Monoisotopic Mass: 4.1
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]+	263.05588	158.2
[M+Na]+	285.03782	166.7
[M-H]-	261.04132	165.1
[M+NH4]+	280.08242	177.6
[M+K]+	301.01176	161.4
[M+H-H2O]+	245.04586	152.2
[M+HCOO]-	307.04680	172.2
[M+CH3COO]-	321.06245	193.5
[M+Na-2H]-	283.02327	156.8
[M]+	262.04805	162.1
[M]-	262.04915	162.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.