CID 133057381

Methyl 5-formylthieno[2,3-b]thiophene-2-carboxylate

Structural Information

Molecular Formula
C9H6O3S2
SMILES
COC(=O)C1=CC2=C(S1)SC(=C2)C=O
InChI
InChI=1S/C9H6O3S2/c1-12-8(11)7-3-5-2-6(4-10)13-9(5)14-7/h2-4H,1H3
InChIKey
SEFQAJRTEAPXKV-UHFFFAOYSA-N
Compound name
methyl 2-formylthieno[2,3-b]thiophene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.97583 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.983106 147.6
[M+Na]+ 248.965048 160.0
[M-H]- 224.968554 153.8
[M+NH4]+ 244.009653 171.8
[M+K]+ 264.938988 156.9
[M+H-H2O]+ 208.973090 144.2
[M+HCOO]- 270.974031 164.3
[M+CH3COO]- 284.989681 184.3
[M+Na-2H]- 246.950496 147.6
[M]+ 225.97528142 156.1
[M]- 225.97637858 156.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.