CID 11588555

Chembl379117

Structural Information

Molecular Formula
C14H17ClN2O5S
SMILES
CC1=CC(=C(C=C1Cl)S(=O)(=O)N2CCC[C@H]2C(=O)O)NC(=O)C
InChI
InChI=1S/C14H17ClN2O5S/c1-8-6-11(16-9(2)18)13(7-10(8)15)23(21,22)17-5-3-4-12(17)14(19)20/h6-7,12H,3-5H2,1-2H3,(H,16,18)(H,19,20)/t12-/m0/s1
InChIKey
UZBUVQNUYFWXNE-LBPRGKRZSA-N
Compound name
(2S)-1-(2-acetamido-5-chloro-4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.05466 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.06194 178.3
[M+Na]+ 383.04388 185.8
[M-H]- 359.04738 183.2
[M+NH4]+ 378.08848 192.0
[M+K]+ 399.01782 181.3
[M+H-H2O]+ 343.05192 173.1
[M+HCOO]- 405.05286 187.3
[M+CH3COO]- 419.06851 208.9
[M+Na-2H]- 381.02933 176.1
[M]+ 360.05411 181.9
[M]- 360.05521 181.9
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

No patent data available for this compound.