CID 60522

Brn 5753212

Structural Information

Molecular Formula
C15H17NO3
SMILES
C1CN2CCC1C(=O)C2CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C15H17NO3/c17-15-11-3-5-16(6-4-11)12(15)7-10-1-2-13-14(8-10)19-9-18-13/h1-2,8,11-12H,3-7,9H2
InChIKey
WLBOKVAHWFVTCP-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.12085 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.128126 148.9
[M+Na]+ 282.110068 153.8
[M-H]- 258.113574 149.5
[M+NH4]+ 277.154673 168.5
[M+K]+ 298.084008 152.4
[M+H-H2O]+ 242.118110 142.3
[M+HCOO]- 304.119051 157.1
[M+CH3COO]- 318.134701 159.1
[M+Na-2H]- 280.095516 157.9
[M]+ 259.12030142 151.4
[M]- 259.12139858 151.4
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.