CID 5273254

3-[(5,8-dihydroxy-1,4-dioxo-2-naphthyl)sulfanyl]propanoic acid

Structural Information

Molecular Formula
C13H10O6S
SMILES
C1=CC(=C2C(=C1O)C(=O)C=C(C2=O)SCCC(=O)O)O
InChI
InChI=1S/C13H10O6S/c14-6-1-2-7(15)12-11(6)8(16)5-9(13(12)19)20-4-3-10(17)18/h1-2,5,14-15H,3-4H2,(H,17,18)
InChIKey
MBOZOMSQBFFOGG-UHFFFAOYSA-N
Compound name
3-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.0198 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.02708 158.8
[M+Na]+ 317.00902 167.3
[M-H]- 293.01252 159.7
[M+NH4]+ 312.05362 173.9
[M+K]+ 332.98296 162.9
[M+H-H2O]+ 277.01706 153.5
[M+HCOO]- 339.01800 171.2
[M+CH3COO]- 353.03365 195.1
[M+Na-2H]- 314.99447 159.5
[M]+ 294.01925 162.2
[M]- 294.02035 162.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.