CID 2250903

Chembl175482

Structural Information

Molecular Formula
C22H13NO9S
SMILES
C1=CC(=CC=C1C(=O)O)S(=O)(=O)C2=CC3=C(C=C2)C(=O)N(C3=O)C4=CC(=C(C=C4)O)C(=O)O
InChI
InChI=1S/C22H13NO9S/c24-18-8-3-12(9-17(18)22(29)30)23-19(25)15-7-6-14(10-16(15)20(23)26)33(31,32)13-4-1-11(2-5-13)21(27)28/h1-10,24H,(H,27,28)(H,29,30)
InChIKey
FZEPBVYKYHUQSQ-UHFFFAOYSA-N
Compound name
5-[5-(4-carboxyphenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

467.0311 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.03838 202.0
[M+Na]+ 490.02032 209.6
[M-H]- 466.02382 208.7
[M+NH4]+ 485.06492 209.1
[M+K]+ 505.99426 206.0
[M+H-H2O]+ 450.02836 195.2
[M+HCOO]- 512.02930 212.0
[M+CH3COO]- 526.04495 226.7
[M+Na-2H]- 488.00577 201.3
[M]+ 467.03055 206.7
[M]- 467.03165 206.7
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

patents stripe