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]+ 300.10420 164.1
[M+Na]+ 322.08614 171.3
[M-H]- 298.08964 166.9
[M+NH4]+ 317.13074 181.4
[M+K]+ 338.06008 169.4
[M+H-H2O]+ 282.09418 155.5
[M+HCOO]- 344.09512 182.2
[M+CH3COO]- 358.11077 198.7
[M+Na-2H]- 320.07159 164.2
[M]+ 299.09637 163.4
[M]- 299.09747 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