CID 131834117

Chebi:145963

Structural Information

Molecular Formula
C16H16O7S
SMILES
COC1=C(C=CC(=C1)C2C(CC3=C(O2)C=C(C=C3S(=O)O)O)O)O
InChI
InChI=1S/C16H16O7S/c1-22-14-4-8(2-3-11(14)18)16-12(19)7-10-13(23-16)5-9(17)6-15(10)24(20)21/h2-6,12,16-19H,7H2,1H3,(H,20,21)
InChIKey
OMVRUQZBAZIVBR-UHFFFAOYSA-N
Compound name
3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromene-5-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.06168 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.06896 173.9
[M+Na]+ 375.05090 181.1
[M-H]- 351.05440 177.4
[M+NH4]+ 370.09550 184.5
[M+K]+ 391.02484 178.4
[M+H-H2O]+ 335.05894 167.4
[M+HCOO]- 397.05988 183.0
[M+CH3COO]- 411.07553 204.3
[M+Na-2H]- 373.03635 174.9
[M]+ 352.06113 176.7
[M]- 352.06223 176.7
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.