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]+ 345.009716 171.9
[M+Na]+ 366.991658 180.4
[M-H]- 342.995164 174.9
[M+NH4]+ 362.036263 183.4
[M+K]+ 382.965598 174.6
[M+H-H2O]+ 326.999700 165.8
[M+HCOO]- 389.000641 180.2
[M+CH3COO]- 403.016291 198.1
[M+Na-2H]- 364.977106 175.3
[M]+ 344.00189142 175.5
[M]- 344.00298858 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.