CID 67294001

Benzyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate hydrochloride

Structural Information

Molecular Formula
C12H14F2N2O2
SMILES
C1C(C(CN1C(=O)OCC2=CC=CC=C2)(F)F)N
InChI
InChI=1S/C12H14F2N2O2/c13-12(14)8-16(6-10(12)15)11(17)18-7-9-4-2-1-3-5-9/h1-5,10H,6-8,15H2
InChIKey
MCHIRIYXRXLSHH-UHFFFAOYSA-N
Compound name
benzyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

256.10233 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.10961 154.2
[M+Na]+ 279.09155 161.7
[M-H]- 255.09505 156.6
[M+NH4]+ 274.13615 172.9
[M+K]+ 295.06549 158.6
[M+H-H2O]+ 239.09959 145.5
[M+HCOO]- 301.10053 173.9
[M+CH3COO]- 315.11618 193.4
[M+Na-2H]- 277.07700 155.7
[M]+ 256.10178 149.6
[M]- 256.10288 149.6
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