CID 54688867

Chembl303093

Structural Information

Molecular Formula
C18H12O6S
SMILES
C1=CC=C2C(=C1)C(C(C(=O)O2)SC3=C(C4=CC=CC=C4OC3=O)O)O
InChI
InChI=1S/C18H12O6S/c19-13-9-5-1-3-7-11(9)23-17(21)15(13)25-16-14(20)10-6-2-4-8-12(10)24-18(16)22/h1-8,13,15,19-20H
InChIKey
IDHBHFXFHJPAMQ-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(4-hydroxy-2-oxo-3,4-dihydrochromen-3-yl)sulfanyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

356.03546 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.04274 175.4
[M+Na]+ 379.02468 185.4
[M-H]- 355.02818 183.4
[M+NH4]+ 374.06928 187.0
[M+K]+ 394.99862 182.8
[M+H-H2O]+ 339.03272 168.0
[M+HCOO]- 401.03366 187.0
[M+CH3COO]- 415.04931 186.4
[M+Na-2H]- 377.01013 180.6
[M]+ 356.03491 180.2
[M]- 356.03601 180.2
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.