CID 94005615

Dtxsid50889807

Structural Information

Molecular Formula
C15H14O11S2
SMILES
COC1=C(C(=C(C=C1)C(=O)C2=C(C=C(C=C2S(=O)(=O)O)OC)O)O)S(=O)(=O)O
InChI
InChI=1S/C15H14O11S2/c1-25-7-5-9(16)12(11(6-7)27(19,20)21)13(17)8-3-4-10(26-2)15(14(8)18)28(22,23)24/h3-6,16,18H,1-2H3,(H,19,20,21)(H,22,23,24)
InChIKey
KROXWZWCTLIHTF-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(2-hydroxy-4-methoxy-6-sulfobenzoyl)-6-methoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.99774 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.00502 192.9
[M+Na]+ 456.98696 200.2
[M+NH4]+ 452.03156 193.8
[M+K]+ 472.96090 197.7
[M-H]- 432.99046 189.1
[M+Na-2H]- 454.97241 193.8
[M]+ 433.99719 193.3
[M]- 433.99829 193.3
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.