CID 162342346

2489250-60-2

Structural Information

Molecular Formula
C12H20F2N2O2
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@H]2C(C1)(F)F
InChI
InChI=1S/C12H20F2N2O2/c1-11(2,3)18-10(17)16-6-8-4-15-5-9(8)12(13,14)7-16/h8-9,15H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKey
FADKNZQIMMKCHL-IUCAKERBSA-N
Compound name
tert-butyl (3aS,7aR)-7,7-difluoro-2,3,3a,4,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1493 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.15658 161.4
[M+Na]+ 285.13852 167.8
[M-H]- 261.14202 158.6
[M+NH4]+ 280.18312 179.8
[M+K]+ 301.11246 165.1
[M+H-H2O]+ 245.14656 154.2
[M+HCOO]- 307.14750 171.6
[M+CH3COO]- 321.16315 191.7
[M+Na-2H]- 283.12397 162.5
[M]+ 262.14875 155.0
[M]- 262.14985 155.0
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.