CID 11717942

Chembl210596

Structural Information

Molecular Formula
C11H11BrClNO5S
SMILES
C1C[C@H](N(C1)S(=O)(=O)C2=C(C(=CC(=C2)Cl)Br)O)C(=O)O
InChI
InChI=1S/C11H11BrClNO5S/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
OQDWGOSXEJFUBG-QMMMGPOBSA-N
Compound name
(2S)-1-(3-bromo-5-chloro-2-hydroxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

382.92297 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.93025 165.1
[M+Na]+ 405.91219 177.7
[M-H]- 381.91569 171.6
[M+NH4]+ 400.95679 181.6
[M+K]+ 421.88613 164.4
[M+H-H2O]+ 365.92023 166.7
[M+HCOO]- 427.92117 171.9
[M+CH3COO]- 441.93682 202.1
[M+Na-2H]- 403.89764 166.2
[M]+ 382.92242 186.2
[M]- 382.92352 186.2
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