CID 51184

3,7-diazabicyclo(3.3.1)nonane, 7-butyl-3-(p-chlorobenzoyl)-, 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]+ 321.172806 178.2
[M+Na]+ 343.154748 183.1
[M-H]- 319.158254 179.6
[M+NH4]+ 338.199353 192.0
[M+K]+ 359.128688 176.9
[M+H-H2O]+ 303.162790 169.1
[M+HCOO]- 365.163731 185.5
[M+CH3COO]- 379.179381 208.3
[M+Na-2H]- 341.140196 179.2
[M]+ 320.16498142 176.3
[M]- 320.16607858 176.3
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.