CID 3042460

L-proline, 1-((2,6-dichlorophenyl)methyl)-5-oxo-, methyl ester

Structural Information

Molecular Formula
C13H13Cl2NO3
SMILES
COC(=O)[C@@H]1CCC(=O)N1CC2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C13H13Cl2NO3/c1-19-13(18)11-5-6-12(17)16(11)7-8-9(14)3-2-4-10(8)15/h2-4,11H,5-7H2,1H3/t11-/m0/s1
InChIKey
COJJNIMKYLDCCA-NSHDSACASA-N
Compound name
methyl (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.02725 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.03453 164.1
[M+Na]+ 324.01647 173.9
[M-H]- 300.01997 169.1
[M+NH4]+ 319.06107 181.3
[M+K]+ 339.99041 168.5
[M+H-H2O]+ 284.02451 158.3
[M+HCOO]- 346.02545 175.6
[M+CH3COO]- 360.04110 199.7
[M+Na-2H]- 322.00192 163.0
[M]+ 301.02670 168.0
[M]- 301.02780 168.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.