CID 3042413

59687-52-4

Structural Information

Molecular Formula
C14H14O7S2
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)OC2=CC(=C(C=C2)O)S(=O)(=O)O)C
InChI
InChI=1S/C14H14O7S2/c1-9-3-5-12(7-10(9)2)23(19,20)21-11-4-6-13(15)14(8-11)22(16,17)18/h3-8,15H,1-2H3,(H,16,17,18)
InChIKey
UPZYBJDWPVUXBU-UHFFFAOYSA-N
Compound name
5-(3,4-dimethylphenyl)sulfonyloxy-2-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.0181 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.02538 178.9
[M+Na]+ 381.00732 189.5
[M+NH4]+ 376.05192 183.6
[M+K]+ 396.98126 183.0
[M-H]- 357.01082 178.6
[M+Na-2H]- 378.99277 183.3
[M]+ 358.01755 181.2
[M]- 358.01865 181.2
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.