CID 5273247

Dtxsid101148490

Structural Information

Molecular Formula
C14H12O6S
SMILES
C1=CC(=C2C(=C1O)C(=O)C=C(C2=O)SCCCC(=O)O)O
InChI
InChI=1S/C14H12O6S/c15-7-3-4-8(16)13-12(7)9(17)6-10(14(13)20)21-5-1-2-11(18)19/h3-4,6,15-16H,1-2,5H2,(H,18,19)
InChIKey
RJYPIIBXSRYYPP-UHFFFAOYSA-N
Compound name
4-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.03546 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.04274 163.2
[M+Na]+ 331.02468 171.3
[M-H]- 307.02818 163.9
[M+NH4]+ 326.06928 177.7
[M+K]+ 346.99862 166.7
[M+H-H2O]+ 291.03272 157.7
[M+HCOO]- 353.03366 175.3
[M+CH3COO]- 367.04931 198.1
[M+Na-2H]- 329.01013 163.5
[M]+ 308.03491 167.0
[M]- 308.03601 167.0
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.