CID 122163610

Rac-(3ar,7as)-5-benzyl-octahydro-1h-pyrrolo[3,4-c]pyridin-1-one

Structural Information

Molecular Formula
C14H18N2O
SMILES
C1CN(C[C@@H]2[C@H]1C(=O)NC2)CC3=CC=CC=C3
InChI
InChI=1S/C14H18N2O/c17-14-13-6-7-16(10-12(13)8-15-14)9-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,15,17)/t12-,13+/m1/s1
InChIKey
RZDNWXGLKFTFQQ-OLZOCXBDSA-N
Compound name
(3aR,7aS)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.1419 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.149176 154.1
[M+Na]+ 253.131118 159.6
[M-H]- 229.134624 156.6
[M+NH4]+ 248.175723 171.1
[M+K]+ 269.105058 154.6
[M+H-H2O]+ 213.139160 145.7
[M+HCOO]- 275.140101 169.5
[M+CH3COO]- 289.155751 164.4
[M+Na-2H]- 251.116566 156.3
[M]+ 230.14135142 147.6
[M]- 230.14244858 147.6
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

No patent data available for this compound.