CID 5315563

(5'-(but-3-en-1-yn-1-yl)-[2,2'-bithiophen]-5-yl)methyl acetate

Structural Information

Molecular Formula
C15H12O2S2
SMILES
CC(=O)OCC1=CC=C(S1)C2=CC=C(S2)C#CC=C
InChI
InChI=1S/C15H12O2S2/c1-3-4-5-12-6-8-14(18-12)15-9-7-13(19-15)10-17-11(2)16/h3,6-9H,1,10H2,2H3
InChIKey
SYEWLUATUDURPR-UHFFFAOYSA-N
Compound name
[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.02786 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.03514 180.7
[M+Na]+ 311.01708 194.4
[M-H]- 287.02058 187.4
[M+NH4]+ 306.06168 199.5
[M+K]+ 326.99102 187.7
[M+H-H2O]+ 271.02512 169.5
[M+HCOO]- 333.02606 191.7
[M+CH3COO]- 347.04171 201.8
[M+Na-2H]- 309.00253 175.6
[M]+ 288.02731 181.8
[M]- 288.02841 181.8
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

No patent data available for this compound.