CID 51184

7-butyl-3-(p-chlorobenzoyl)bispidine fumarate

Structural Information

Molecular Formula
C18H25ClN2O
SMILES
CCCCN1CC2CC(C1)CN(C2)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H25ClN2O/c1-2-3-8-20-10-14-9-15(11-20)13-21(12-14)18(22)16-4-6-17(19)7-5-16/h4-7,14-15H,2-3,8-13H2,1H3
InChIKey
VXGMCYGCRXMYRH-UHFFFAOYSA-N
Compound name
(7-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.16553 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.17281 176.8
[M+Na]+ 343.15475 190.0
[M+NH4]+ 338.19935 185.6
[M+K]+ 359.12869 181.0
[M-H]- 319.15825 179.7
[M+Na-2H]- 341.14020 180.9
[M]+ 320.16498 179.8
[M]- 320.16608 179.8
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.