CID 3042417

2,5-dihydroxy-4-((4-(1,1-dimethylethyl)phenyl)sulfonyl)benzenesulfonic acid sodium salt

Structural Information

Molecular Formula
C16H18O7S2
SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)C2=C(C=C(C(=C2)O)S(=O)(=O)O)O
InChI
InChI=1S/C16H18O7S2/c1-16(2,3)10-4-6-11(7-5-10)24(19,20)14-8-13(18)15(9-12(14)17)25(21,22)23/h4-9,17-18H,1-3H3,(H,21,22,23)
InChIKey
LJHRYCQTDAOIPJ-UHFFFAOYSA-N
Compound name
4-(4-tert-butylphenyl)sulfonyl-2,5-dihydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.0494 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.05668 184.2
[M+Na]+ 409.03862 191.4
[M-H]- 385.04212 186.7
[M+NH4]+ 404.08322 194.0
[M+K]+ 425.01256 186.0
[M+H-H2O]+ 369.04666 178.0
[M+HCOO]- 431.04760 190.1
[M+CH3COO]- 445.06325 206.7
[M+Na-2H]- 407.02407 187.9
[M]+ 386.04885 188.1
[M]- 386.04995 188.1
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.