CID 10198297

1h-pyrrolo[3,4-b]pyridine, octahydro-6-(phenylmethyl)-, (4as,7as)-

Structural Information

Molecular Formula
C14H20N2
SMILES
C1C[C@H]2CN(C[C@H]2NC1)CC3=CC=CC=C3
InChI
InChI=1S/C14H20N2/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16/h1-3,5-6,13-15H,4,7-11H2/t13-,14+/m0/s1
InChIKey
AFYZAHZKOFBVLE-UONOGXRCSA-N
Compound name
(4aS,7aS)-6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

181
Patents

216.16264 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.16992 151.5
[M+Na]+ 239.15186 155.9
[M-H]- 215.15536 153.5
[M+NH4]+ 234.19646 168.9
[M+K]+ 255.12580 151.0
[M+H-H2O]+ 199.15990 142.8
[M+HCOO]- 261.16084 166.6
[M+CH3COO]- 275.17649 161.5
[M+Na-2H]- 237.13731 154.4
[M]+ 216.16209 143.8
[M]- 216.16319 143.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe