CID 165950150

Rac-(3ar,7ar)-2-benzyl-7,7-difluoro-octahydro-1h-pyrrolo[3,4-c]pyridine

Structural Information

Molecular Formula
C14H18F2N2
SMILES
C1[C@@H]2CN(C[C@@H]2C(CN1)(F)F)CC3=CC=CC=C3
InChI
InChI=1S/C14H18F2N2/c15-14(16)10-17-6-12-8-18(9-13(12)14)7-11-4-2-1-3-5-11/h1-5,12-13,17H,6-10H2/t12-,13+/m1/s1
InChIKey
DEDBJHFEBSFVDT-OLZOCXBDSA-N
Compound name
(3aR,7aR)-2-benzyl-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.1438 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.15108 157.9
[M+Na]+ 275.13302 164.4
[M-H]- 251.13652 157.9
[M+NH4]+ 270.17762 176.1
[M+K]+ 291.10696 158.7
[M+H-H2O]+ 235.14106 147.8
[M+HCOO]- 297.14200 170.9
[M+CH3COO]- 311.15765 167.5
[M+Na-2H]- 273.11847 159.8
[M]+ 252.14325 148.8
[M]- 252.14435 148.8
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.