CID 122646

83817-55-4

Structural Information

Molecular Formula
C13H10Cl2O8S2
SMILES
C1=C(C=C(C(=C1CC2=C(C(=CC(=C2)Cl)S(=O)(=O)O)O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C13H10Cl2O8S2/c14-8-2-6(12(16)10(4-8)24(18,19)20)1-7-3-9(15)5-11(13(7)17)25(21,22)23/h2-5,16-17H,1H2,(H,18,19,20)(H,21,22,23)
InChIKey
BWTRVQLOHGVPIN-UHFFFAOYSA-N
Compound name
5-chloro-3-[(5-chloro-2-hydroxy-3-sulfophenyl)methyl]-2-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

427.9194 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.92668 178.5
[M+Na]+ 450.90862 187.8
[M-H]- 426.91212 181.0
[M+NH4]+ 445.95322 187.9
[M+K]+ 466.88256 180.8
[M+H-H2O]+ 410.91666 175.6
[M+HCOO]- 472.91760 176.8
[M+CH3COO]- 486.93325 208.9
[M+Na-2H]- 448.89407 180.9
[M]+ 427.91885 185.7
[M]- 427.91995 185.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.