CID 112686

Dtxsid90886613

Structural Information

Molecular Formula
C20H14O10S2
SMILES
C1=CC(=CC(=C1)C(=O)O)C(=C2C=CC(=O)C(=C2)S(=O)(=O)O)C3=CC(=C(C=C3)O)S(=O)(=O)O
InChI
InChI=1S/C20H14O10S2/c21-15-6-4-12(9-17(15)31(25,26)27)19(11-2-1-3-14(8-11)20(23)24)13-5-7-16(22)18(10-13)32(28,29)30/h1-10,21H,(H,23,24)(H,25,26,27)(H,28,29,30)
InChIKey
ZPWSHRVSFWTWCB-UHFFFAOYSA-N
Compound name
3-[(4-hydroxy-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

478.00284 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.01012 199.6
[M+Na]+ 500.99206 207.8
[M+NH4]+ 496.03666 200.9
[M+K]+ 516.96600 204.2
[M-H]- 476.99556 198.2
[M+Na-2H]- 498.97751 203.5
[M]+ 478.00229 200.8
[M]- 478.00339 200.8
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.