CID 11660780

Chembl210597

Structural Information

Molecular Formula
C11H10Cl3NO5S
SMILES
C1C[C@H](N(C1)S(=O)(=O)C2=CC(=C(C(=C2O)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C11H10Cl3NO5S/c12-5-4-7(10(16)9(14)8(5)13)21(19,20)15-3-1-2-6(15)11(17)18/h4,6,16H,1-3H2,(H,17,18)/t6-/m0/s1
InChIKey
SMIZKRHOEQTUGE-LURJTMIESA-N
Compound name
(2S)-1-(3,4,5-trichloro-2-hydroxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

372.93454 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.94182 172.0
[M+Na]+ 395.92376 181.8
[M-H]- 371.92726 174.9
[M+NH4]+ 390.96836 185.7
[M+K]+ 411.89770 176.0
[M+H-H2O]+ 355.93180 169.4
[M+HCOO]- 417.93274 170.2
[M+CH3COO]- 431.94839 203.7
[M+Na-2H]- 393.90921 169.1
[M]+ 372.93399 176.0
[M]- 372.93509 176.0
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