CID 70813

5-(3-buten-1-ynyl)-2,2'-bithiophene

Structural Information

Molecular Formula

C₁₂H₈S₂

SMILES

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

InChI

InChI=1S/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2

InChIKey

GWAIEOFEEWQORO-UHFFFAOYSA-N

Compound name

2-but-3-en-1-ynyl-5-thiophen-2-ylthiophene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 26
Patents: 216.00674 Da
Monoisotopic Mass: 4.2
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]+	217.014016	161.0
[M+Na]+	238.995958	176.0
[M-H]-	214.999464	167.9
[M+NH4]+	234.040563	182.4
[M+K]+	254.969898	169.0
[M+H-H2O]+	199.004000	150.2
[M+HCOO]-	261.004941	173.4
[M+CH3COO]-	275.020591	173.5
[M+Na-2H]-	236.981406	158.3
[M]+	216.00619142	159.8
[M]-	216.00728858	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe