CID 3040051

Dipotassium 2,5-dihydroxy-3-((4-methylphenyl)sulfonyl)-1,4-benzenedisulfonate

Structural Information

Molecular Formula
C13H12O10S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=C(C(=CC(=C2O)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C13H12O10S3/c1-7-2-4-8(5-3-7)24(16,17)13-11(15)10(25(18,19)20)6-9(14)12(13)26(21,22)23/h2-6,14-15H,1H3,(H,18,19,20)(H,21,22,23)
InChIKey
YRUBEFHWVZXAQN-UHFFFAOYSA-N
Compound name
2,5-dihydroxy-3-(4-methylphenyl)sulfonylbenzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.95926 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.96654 188.7
[M+Na]+ 446.94848 194.5
[M-H]- 422.95198 188.3
[M+NH4]+ 441.99308 194.8
[M+K]+ 462.92242 187.6
[M+H-H2O]+ 406.95652 182.2
[M+HCOO]- 468.95746 189.0
[M+CH3COO]- 482.97311 208.9
[M+Na-2H]- 444.93393 194.4
[M]+ 423.95871 191.6
[M]- 423.95981 191.6
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.