CID 89852834

Tert-butyl 2-(cyanomethyl)-4,4-difluoropyrrolidine-1-carboxylate

Structural Information

Molecular Formula
C11H16F2N2O2
SMILES
CC(C)(C)OC(=O)N1CC(CC1CC#N)(F)F
InChI
InChI=1S/C11H16F2N2O2/c1-10(2,3)17-9(16)15-7-11(12,13)6-8(15)4-5-14/h8H,4,6-7H2,1-3H3
InChIKey
UNVMXTTUXBOWSJ-UHFFFAOYSA-N
Compound name
tert-butyl 2-(cyanomethyl)-4,4-difluoropyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

246.11798 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.12526 149.0
[M+Na]+ 269.10720 158.5
[M-H]- 245.11070 148.7
[M+NH4]+ 264.15180 167.1
[M+K]+ 285.08114 156.3
[M+H-H2O]+ 229.11524 136.0
[M+HCOO]- 291.11618 162.7
[M+CH3COO]- 305.13183 202.8
[M+Na-2H]- 267.09265 150.9
[M]+ 246.11743 142.5
[M]- 246.11853 142.5
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