CID 238788

7355-35-3

Structural Information

Molecular Formula
C15H16O8S2
SMILES
CC1=CC(=C(C(=C1)S(=O)(=O)O)O)CC2=C(C(=CC(=C2)C)S(=O)(=O)O)O
InChI
InChI=1S/C15H16O8S2/c1-8-3-10(14(16)12(5-8)24(18,19)20)7-11-4-9(2)6-13(15(11)17)25(21,22)23/h3-6,16-17H,7H2,1-2H3,(H,18,19,20)(H,21,22,23)
InChIKey
SKMUJIBAYVLJGS-UHFFFAOYSA-N
Compound name
2-hydroxy-3-[(2-hydroxy-5-methyl-3-sulfophenyl)methyl]-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.02866 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.03594 181.4
[M+Na]+ 411.01788 189.2
[M-H]- 387.02138 182.9
[M+NH4]+ 406.06248 190.5
[M+K]+ 426.99182 183.3
[M+H-H2O]+ 371.02592 175.2
[M+HCOO]- 433.02686 187.5
[M+CH3COO]- 447.04251 207.0
[M+Na-2H]- 409.00333 183.1
[M]+ 388.02811 186.0
[M]- 388.02921 186.0
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.