CID 16075073

Chembl382995

Structural Information

Molecular Formula
C10H9Cl2NO5S2
SMILES
C1[C@@H](N(CS1)S(=O)(=O)C2=C(C(=CC(=C2)Cl)Cl)O)C(=O)O
InChI
InChI=1S/C10H9Cl2NO5S2/c11-5-1-6(12)9(14)8(2-5)20(17,18)13-4-19-3-7(13)10(15)16/h1-2,7,14H,3-4H2,(H,15,16)/t7-/m1/s1
InChIKey
RBQJYPYYMZHKHT-SSDOTTSWSA-N
Compound name
(4S)-3-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

356.92993 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.93721 169.6
[M+Na]+ 379.91915 178.8
[M-H]- 355.92265 173.1
[M+NH4]+ 374.96375 183.8
[M+K]+ 395.89309 172.6
[M+H-H2O]+ 339.92719 166.9
[M+HCOO]- 401.92813 168.2
[M+CH3COO]- 415.94378 199.0
[M+Na-2H]- 377.90460 167.4
[M]+ 356.92938 173.7
[M]- 356.93048 173.7
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