CID 134522

Chembl1208039

Structural Information

Molecular Formula
C16H14O10S2
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)C(O)S(=O)(=O)O)C(=O)C(O)S(=O)(=O)O
InChI
InChI=1S/C16H14O10S2/c17-13(15(19)27(21,22)23)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(18)16(20)28(24,25)26/h1-8,15-16,19-20H,(H,21,22,23)(H,24,25,26)
InChIKey
MFQYILXBRZFYLI-UHFFFAOYSA-N
Compound name
1-hydroxy-2-[4-[4-(2-hydroxy-2-sulfoacetyl)phenyl]phenyl]-2-oxoethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.00284 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.01012 187.3
[M+Na]+ 452.99206 189.9
[M-H]- 428.99556 187.2
[M+NH4]+ 448.03666 192.7
[M+K]+ 468.96600 186.6
[M+H-H2O]+ 413.00010 180.7
[M+HCOO]- 475.00104 190.0
[M+CH3COO]- 489.01669 211.4
[M+Na-2H]- 450.97751 188.8
[M]+ 430.00229 189.8
[M]- 430.00339 189.8
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.