CID 334218

72430-96-7

Structural Information

Molecular Formula
C16H8O6S
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)O)C3=C4C(=CC(=C3)O)SC(=O)O4
InChI
InChI=1S/C16H8O6S/c17-7-5-9(14-11(6-7)23-16(20)22-14)12-8-3-1-2-4-10(8)21-15(19)13(12)18/h1-6,17-18H
InChIKey
ACDAKXSLYROHEG-UHFFFAOYSA-N
Compound name
5-hydroxy-7-(3-hydroxy-2-oxochromen-4-yl)-1,3-benzoxathiol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.00415 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.01143 167.2
[M+Na]+ 350.99337 181.4
[M-H]- 326.99687 177.3
[M+NH4]+ 346.03797 182.5
[M+K]+ 366.96731 178.6
[M+H-H2O]+ 311.00141 162.1
[M+HCOO]- 373.00235 184.7
[M+CH3COO]- 387.01800 181.1
[M+Na-2H]- 348.97882 173.1
[M]+ 328.00360 176.6
[M]- 328.00470 176.6
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.