CID 510641

Chembl182485

Structural Information

Molecular Formula
C14H10O4S
SMILES
C1=CC=C(C=C1)C2=CC=C(S2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C14H10O4S/c15-10(8-11(16)14(17)18)13-7-6-12(19-13)9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)
InChIKey
XSLFZSIDTMHATR-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-(5-phenylthiophen-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

274.02997 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.03725 161.6
[M+Na]+ 297.01919 168.4
[M-H]- 273.02269 167.4
[M+NH4]+ 292.06379 178.7
[M+K]+ 312.99313 165.0
[M+H-H2O]+ 257.02723 155.4
[M+HCOO]- 319.02817 178.5
[M+CH3COO]- 333.04382 192.5
[M+Na-2H]- 295.00464 159.9
[M]+ 274.02942 164.2
[M]- 274.03052 164.2
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.