CID 3042475

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

Structural Information

Molecular Formula
C12H11Cl2NO3
SMILES
C1CC(=O)N([C@@H]1C(=O)O)CC2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C12H11Cl2NO3/c13-8-2-1-3-9(14)7(8)6-15-10(12(17)18)4-5-11(15)16/h1-3,10H,4-6H2,(H,17,18)/t10-/m0/s1
InChIKey
NJLBTUDXOZVTNR-JTQLQIEISA-N
Compound name
(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

287.0116 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.01888 159.5
[M+Na]+ 310.00082 169.3
[M-H]- 286.00432 163.4
[M+NH4]+ 305.04542 176.5
[M+K]+ 325.97476 163.3
[M+H-H2O]+ 270.00886 154.2
[M+HCOO]- 332.00980 169.9
[M+CH3COO]- 346.02545 195.0
[M+Na-2H]- 307.98627 158.6
[M]+ 287.01105 161.4
[M]- 287.01215 161.4
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

patents stripe