CID 440356

5-(4-acetoxybut-1-ynyl)-2,2'-bithiophene

Structural Information

Molecular Formula

C₁₄H₁₂O₂S₂

SMILES

CC(=O)OCCC#CC1=CC=C(S1)C2=CC=CS2

InChI

InChI=1S/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3

InChIKey

KHPAKGUGOFYJNA-UHFFFAOYSA-N

Compound name

4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 11
Patents: 276.02786 Da
Monoisotopic Mass: 3.6
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]+	277.03514	176.8
[M+Na]+	299.01708	190.1
[M-H]-	275.02058	183.4
[M+NH4]+	294.06168	195.9
[M+K]+	314.99102	184.1
[M+H-H2O]+	259.02512	165.4
[M+HCOO]-	321.02606	188.0
[M+CH3COO]-	335.04171	198.9
[M+Na-2H]-	297.00253	172.7
[M]+	276.02731	177.9
[M]-	276.02841	177.9

Literature stripe

literature stripe

Patent stripe

patents stripe