CID 440404

5-(3,4-diacetoxybut-1-ynyl)-2,2'-bithiophene

Structural Information

Molecular Formula
C16H14O4S2
SMILES
CC(=O)OCC(C#CC1=CC=C(S1)C2=CC=CS2)OC(=O)C
InChI
InChI=1S/C16H14O4S2/c1-11(17)19-10-13(20-12(2)18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,13H,10H2,1-2H3
InChIKey
RGIIXLVKXLFDLP-UHFFFAOYSA-N
Compound name
[2-acetyloxy-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

131
Patents

334.03336 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.04064 193.9
[M+Na]+ 357.02258 205.1
[M-H]- 333.02608 200.1
[M+NH4]+ 352.06718 210.3
[M+K]+ 372.99652 200.2
[M+H-H2O]+ 317.03062 182.1
[M+HCOO]- 379.03156 203.0
[M+CH3COO]- 393.04721 207.7
[M+Na-2H]- 355.00803 187.5
[M]+ 334.03281 196.2
[M]- 334.03391 196.2
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