CID 3042457

L-proline, 1-((4-fluorophenyl)methyl)-5-oxo-, methyl ester

Structural Information

Molecular Formula
C13H14FNO3
SMILES
COC(=O)[C@@H]1CCC(=O)N1CC2=CC=C(C=C2)F
InChI
InChI=1S/C13H14FNO3/c1-18-13(17)11-6-7-12(16)15(11)8-9-2-4-10(14)5-3-9/h2-5,11H,6-8H2,1H3/t11-/m0/s1
InChIKey
OXNJEFWRKBQCNN-NSHDSACASA-N
Compound name
methyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

251.09576 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.10304 158.0
[M+Na]+ 274.08498 168.4
[M+NH4]+ 269.12958 164.3
[M+K]+ 290.05892 164.6
[M-H]- 250.08848 158.2
[M+Na-2H]- 272.07043 162.2
[M]+ 251.09521 159.2
[M]- 251.09631 159.2
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