CID 177794

2-(4-thiophen-2-ylbuta-1,3-diynyl)thiophene

Structural Information

Molecular Formula
C12H6S2
SMILES
C1=CSC(=C1)C#CC#CC2=CC=CS2
InChI
InChI=1S/C12H6S2/c1(5-11-7-3-9-13-11)2-6-12-8-4-10-14-12/h3-4,7-10H
InChIKey
RMTLWKDMYIJGQF-UHFFFAOYSA-N
Compound name
2-(4-thiophen-2-ylbuta-1,3-diynyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

213.99109 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.99837 177.0
[M+Na]+ 236.98031 191.7
[M-H]- 212.98381 182.9
[M+NH4]+ 232.02491 192.9
[M+K]+ 252.95425 184.5
[M+H-H2O]+ 196.98835 163.4
[M+HCOO]- 258.98929 182.7
[M+CH3COO]- 273.00494 185.0
[M+Na-2H]- 234.96576 173.3
[M]+ 213.99054 171.6
[M]- 213.99164 171.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe