CID 16075071

Chembl208803

Structural Information

Molecular Formula
C12H13Cl2NO5S
SMILES
C1CCN([C@@H](C1)C(=O)O)S(=O)(=O)C2=C(C(=CC(=C2)Cl)Cl)O
InChI
InChI=1S/C12H13Cl2NO5S/c13-7-5-8(14)11(16)10(6-7)21(19,20)15-4-2-1-3-9(15)12(17)18/h5-6,9,16H,1-4H2,(H,17,18)/t9-/m0/s1
InChIKey
MXDUIVIJOFUHPO-VIFPVBQESA-N
Compound name
(2S)-1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

352.98914 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.99642 167.7
[M+Na]+ 375.97836 175.7
[M-H]- 351.98186 170.5
[M+NH4]+ 371.02296 180.0
[M+K]+ 391.95230 170.1
[M+H-H2O]+ 335.98640 163.5
[M+HCOO]- 397.98734 168.8
[M+CH3COO]- 412.00299 201.1
[M+Na-2H]- 373.96381 167.4
[M]+ 352.98859 169.8
[M]- 352.98969 169.8
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

patents stripe