CID 14186845

4-([2,2'-bithiophen]-5-yl)but-3-yne-1,2-diol

Structural Information

Molecular Formula

C₁₂H₁₀O₂S₂

SMILES

C1=CSC(=C1)C2=CC=C(S2)C#CC(CO)O

InChI

InChI=1S/C12H10O2S2/c13-8-9(14)3-4-10-5-6-12(16-10)11-2-1-7-15-11/h1-2,5-7,9,13-14H,8H2

InChIKey

IMAVIDBJKACAND-UHFFFAOYSA-N

Compound name

4-(5-thiophen-2-ylthiophen-2-yl)but-3-yne-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 67
Patents: 250.01222 Da
Monoisotopic Mass: 1.9
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	169.4
[M+Na]+	273.00144	182.2
[M-H]-	249.00494	173.7
[M+NH4]+	268.04604	188.1
[M+K]+	288.97538	175.7
[M+H-H2O]+	233.00948	158.8
[M+HCOO]-	295.01042	178.4
[M+CH3COO]-	309.02607	180.0
[M+Na-2H]-	270.98689	165.7
[M]+	250.01167	167.4
[M]-	250.01277	167.4

Literature stripe

literature stripe

Patent stripe

patents stripe