CID 3040053

Benzenesulfonic acid, 2,5-dihydroxy-4-((4-methylphenyl)sulfonyl)-, calcium salt (1:1)

Structural Information

Molecular Formula
C13H12O7S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=C(C=C(C(=C2)O)S(=O)(=O)O)O
InChI
InChI=1S/C13H12O7S2/c1-8-2-4-9(5-3-8)21(16,17)12-6-11(15)13(7-10(12)14)22(18,19)20/h2-7,14-15H,1H3,(H,18,19,20)
InChIKey
WAZXVMSGZOSLER-UHFFFAOYSA-N
Compound name
2,5-dihydroxy-4-(4-methylphenyl)sulfonylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.00244 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.00972 171.9
[M+Na]+ 366.99166 180.4
[M-H]- 342.99516 174.9
[M+NH4]+ 362.03626 183.4
[M+K]+ 382.96560 174.6
[M+H-H2O]+ 326.99970 165.8
[M+HCOO]- 389.00064 180.2
[M+CH3COO]- 403.01629 198.1
[M+Na-2H]- 364.97711 175.3
[M]+ 344.00189 175.5
[M]- 344.00299 175.5
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.