CID 138040301

Ethyl 1-benzyl-3,3-difluoropyrrolidine-2-carboxylate

Structural Information

Molecular Formula
C14H17F2NO2
SMILES
CCOC(=O)C1C(CCN1CC2=CC=CC=C2)(F)F
InChI
InChI=1S/C14H17F2NO2/c1-2-19-13(18)12-14(15,16)8-9-17(12)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
InChIKey
MKKMZSGMERNKHU-UHFFFAOYSA-N
Compound name
ethyl 1-benzyl-3,3-difluoropyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.12274 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.13002 159.1
[M+Na]+ 292.11196 166.5
[M-H]- 268.11546 161.7
[M+NH4]+ 287.15656 177.9
[M+K]+ 308.08590 163.4
[M+H-H2O]+ 252.12000 150.4
[M+HCOO]- 314.12094 177.7
[M+CH3COO]- 328.13659 195.8
[M+Na-2H]- 290.09741 160.1
[M]+ 269.12219 157.0
[M]- 269.12329 157.0
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

No patent data available for this compound.