CID 6112839

Nsc302385

Structural Information

Molecular Formula
C14H10O4S
SMILES
C1=CSC(=C1)/C=C/C(=O)C2=CC(=C(C=C2)O)C(=O)O
InChI
InChI=1S/C14H10O4S/c15-12(6-4-10-2-1-7-19-10)9-3-5-13(16)11(8-9)14(17)18/h1-8,16H,(H,17,18)/b6-4+
InChIKey
IIIKXJSCHFNQCQ-GQCTYLIASA-N
Compound name
2-hydroxy-5-[(E)-3-thiophen-2-ylprop-2-enoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.02997 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.037246 161.2
[M+Na]+ 297.019188 168.8
[M-H]- 273.022694 165.9
[M+NH4]+ 292.063793 178.1
[M+K]+ 312.993128 164.0
[M+H-H2O]+ 257.027230 155.4
[M+HCOO]- 319.028171 177.6
[M+CH3COO]- 333.043821 189.8
[M+Na-2H]- 295.004636 159.5
[M]+ 274.02942142 162.8
[M]- 274.03051858 162.8
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.