CID 11580625

Chembl207500

Structural Information

Molecular Formula
C11H11ClFNO5S
SMILES
C1C[C@H](N(C1)S(=O)(=O)C2=C(C(=CC(=C2)F)Cl)O)C(=O)O
InChI
InChI=1S/C11H11ClFNO5S/c12-7-4-6(13)5-9(10(7)15)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
UEXPOQWGVFMJPC-QMMMGPOBSA-N
Compound name
(2S)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

323.00305 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.01033 164.1
[M+Na]+ 345.99227 173.5
[M-H]- 321.99577 166.6
[M+NH4]+ 341.03687 179.0
[M+K]+ 361.96621 168.4
[M+H-H2O]+ 306.00031 158.8
[M+HCOO]- 368.00125 171.4
[M+CH3COO]- 382.01690 195.7
[M+Na-2H]- 343.97772 162.6
[M]+ 323.00250 165.8
[M]- 323.00360 165.8
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