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]+ 275.03725 161.2
[M+Na]+ 297.01919 168.8
[M-H]- 273.02269 165.9
[M+NH4]+ 292.06379 178.1
[M+K]+ 312.99313 164.0
[M+H-H2O]+ 257.02723 155.4
[M+HCOO]- 319.02817 177.6
[M+CH3COO]- 333.04382 189.8
[M+Na-2H]- 295.00464 159.5
[M]+ 274.02942 162.8
[M]- 274.03052 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.