CID 510848

2,4-dioxo-4-[2-(2-thienylmethyl)-3-thienyl]butanoic acid

Structural Information

Molecular Formula
C13H10O4S2
SMILES
C1=CSC(=C1)CC2=C(C=CS2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C13H10O4S2/c14-10(7-11(15)13(16)17)9-3-5-19-12(9)6-8-2-1-4-18-8/h1-5H,6-7H2,(H,16,17)
InChIKey
DYPPTLLLWIKVCB-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-[2-(thiophen-2-ylmethyl)thiophen-3-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.00204 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.00932 169.0
[M+Na]+ 316.99126 177.5
[M-H]- 292.99476 175.4
[M+NH4]+ 312.03586 187.6
[M+K]+ 332.96520 173.5
[M+H-H2O]+ 276.99930 164.0
[M+HCOO]- 339.00024 182.8
[M+CH3COO]- 353.01589 194.1
[M+Na-2H]- 314.97671 164.7
[M]+ 294.00149 174.7
[M]- 294.00259 174.7
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.