CID 4054168

149367-68-0

Structural Information

Molecular Formula

C₁₂H₁₀O₃S

SMILES

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

InChI

InChI=1S/C12H10O3S/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

FMZLKHVWVRMLPE-UHFFFAOYSA-N

Compound name

1-(furan-2-yl)-4-thiophen-2-ylbutane-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 234.03506 Da
Monoisotopic Mass: 2.3
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]+	235.04234	153.0
[M+Na]+	257.02428	162.0
[M-H]-	233.02778	161.6
[M+NH4]+	252.06888	173.5
[M+K]+	272.99822	160.8
[M+H-H2O]+	217.03232	147.8
[M+HCOO]-	279.03326	174.3
[M+CH3COO]-	293.04891	185.9
[M+Na-2H]-	255.00973	153.4
[M]+	234.03451	159.2
[M]-	234.03561	159.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe