CID 49757938

1-benzyl 2-methyl (2s)-4,4-difluoropyrrolidine-1,2-dicarboxylate

Structural Information

Molecular Formula
C14H15F2NO4
SMILES
COC(=O)[C@@H]1CC(CN1C(=O)OCC2=CC=CC=C2)(F)F
InChI
InChI=1S/C14H15F2NO4/c1-20-12(18)11-7-14(15,16)9-17(11)13(19)21-8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-/m0/s1
InChIKey
RLNDGFBHTWITPR-NSHDSACASA-N
Compound name
1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

299.09692 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.104196 164.1
[M+Na]+ 322.086138 171.3
[M-H]- 298.089644 166.9
[M+NH4]+ 317.130743 181.4
[M+K]+ 338.060078 169.4
[M+H-H2O]+ 282.094180 155.5
[M+HCOO]- 344.095121 182.2
[M+CH3COO]- 358.110771 198.7
[M+Na-2H]- 320.071586 164.2
[M]+ 299.09637142 163.4
[M]- 299.09746858 163.4
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