CID 11624253

Chembl207979

Structural Information

Molecular Formula
C11H11Cl2NO5S
SMILES
C1C[C@H](N(C1)S(=O)(=O)C2=C(C(=CC(=C2)Cl)Cl)O)C(=O)O
InChI
InChI=1S/C11H11Cl2NO5S/c12-6-4-7(13)10(15)9(5-6)20(18,19)14-3-1-2-8(14)11(16)17/h4-5,8,15H,1-3H2,(H,16,17)/t8-/m0/s1
InChIKey
YYZPIAJBECQUSP-QMMMGPOBSA-N
Compound name
(2S)-1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

338.9735 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.98078 167.4
[M+Na]+ 361.96272 176.9
[M-H]- 337.96622 171.0
[M+NH4]+ 357.00732 182.2
[M+K]+ 377.93666 171.4
[M+H-H2O]+ 321.97076 163.9
[M+HCOO]- 383.97170 170.9
[M+CH3COO]- 397.98735 197.5
[M+Na-2H]- 359.94817 165.9
[M]+ 338.97295 171.1
[M]- 338.97405 171.1
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