CID 151814

1,4-di(2-thienyl)-1,4-butanedione

Structural Information

Molecular Formula

C₁₂H₁₀O₂S₂

SMILES

C1=CSC(=C1)C(=O)CCC(=O)C2=CC=CS2

InChI

InChI=1S/C12H10O2S2/c13-9(11-3-1-7-15-11)5-6-10(14)12-4-2-8-16-12/h1-4,7-8H,5-6H2

InChIKey

QJGKCQWQNOPAMG-UHFFFAOYSA-N

Compound name

1,4-dithiophen-2-ylbutane-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 75
Patents: 250.01222 Da
Monoisotopic Mass: 2.9
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]+	251.01950	155.0
[M+Na]+	273.00144	165.3
[M+NH4]+	268.04604	163.9
[M+K]+	288.97538	158.7
[M-H]-	249.00494	158.0
[M+Na-2H]-	270.98689	160.4
[M]+	250.01167	158.1
[M]-	250.01277	158.1

Literature stripe

literature stripe

Patent stripe

patents stripe