CID 13216858

87269-87-2

Structural Information

Molecular Formula
C15H19NO2
SMILES
C1C[C@H]2C[C@H](N[C@H]2C1)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C15H19NO2/c17-15(18-10-11-5-2-1-3-6-11)14-9-12-7-4-8-13(12)16-14/h1-3,5-6,12-14,16H,4,7-10H2/t12-,13-,14-/m0/s1
InChIKey
KEDWLCOPRDSQBB-IHRRRGAJSA-N
Compound name
benzyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

214
Patents

245.14159 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.14887 158.8
[M+Na]+ 268.13081 163.4
[M-H]- 244.13431 162.9
[M+NH4]+ 263.17541 178.1
[M+K]+ 284.10475 159.7
[M+H-H2O]+ 228.13885 151.8
[M+HCOO]- 290.13979 176.7
[M+CH3COO]- 304.15544 169.6
[M+Na-2H]- 266.11626 158.5
[M]+ 245.14104 154.8
[M]- 245.14214 154.8
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