CID 440451

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

Structural Information

Molecular Formula
C14H12O3S2
SMILES
CC(=O)OCC(C#CC1=CC=C(S1)C2=CC=CS2)O
InChI
InChI=1S/C14H12O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8,11,16H,9H2,1H3
InChIKey
PNRXZPUOVXRYEX-UHFFFAOYSA-N
Compound name
[2-hydroxy-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.0228 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.03008 181.9
[M+Na]+ 315.01202 193.9
[M-H]- 291.01552 187.1
[M+NH4]+ 310.05662 199.4
[M+K]+ 330.98596 188.2
[M+H-H2O]+ 275.02006 170.7
[M+HCOO]- 337.02100 190.9
[M+CH3COO]- 351.03665 199.1
[M+Na-2H]- 312.99747 176.8
[M]+ 292.02225 182.0
[M]- 292.02335 182.0
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

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