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
1
Annotation Hits

2
References

16
Patents

276.02786 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.035136 176.8
[M+Na]+ 299.017078 190.1
[M-H]- 275.020584 183.4
[M+NH4]+ 294.061683 195.9
[M+K]+ 314.991018 184.1
[M+H-H2O]+ 259.025120 165.4
[M+HCOO]- 321.026061 188.0
[M+CH3COO]- 335.041711 198.9
[M+Na-2H]- 297.002526 172.7
[M]+ 276.02731142 177.9
[M]- 276.02840858 177.9
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