CID 3042391

59687-25-1

Structural Information

Molecular Formula
C8H10O9S3
SMILES
CS(=O)(=O)OC1=CC(=C(C=C1)OS(=O)(=O)C)S(=O)(=O)O
InChI
InChI=1S/C8H10O9S3/c1-18(9,10)16-6-3-4-7(17-19(2,11)12)8(5-6)20(13,14)15/h3-5H,1-2H3,(H,13,14,15)
InChIKey
ZFEHTNLKRRZVKN-UHFFFAOYSA-N
Compound name
2,5-bis(methylsulfonyloxy)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.9487 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.95598 173.3
[M+Na]+ 368.93792 180.3
[M-H]- 344.94142 174.0
[M+NH4]+ 363.98252 184.7
[M+K]+ 384.91186 175.2
[M+H-H2O]+ 328.94596 167.1
[M+HCOO]- 390.94690 177.9
[M+CH3COO]- 404.96255 197.9
[M+Na-2H]- 366.92337 179.3
[M]+ 345.94815 179.5
[M]- 345.94925 179.5
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.