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 153.8
[M+Na]+ 274.08498 161.7
[M-H]- 250.08848 158.1
[M+NH4]+ 269.12958 171.5
[M+K]+ 290.05892 159.1
[M+H-H2O]+ 234.09302 145.8
[M+HCOO]- 296.09396 174.1
[M+CH3COO]- 310.10961 193.0
[M+Na-2H]- 272.07043 154.1
[M]+ 251.09521 153.3
[M]- 251.09631 153.3
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