CID 51186

7-butyl-3-(3,4-dichlorobenzoyl)bispidine fumarate

Structural Information

Molecular Formula
C18H24Cl2N2O
SMILES
CCCCN1CC2CC(C1)CN(C2)C(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C18H24Cl2N2O/c1-2-3-6-21-9-13-7-14(10-21)12-22(11-13)18(23)15-4-5-16(19)17(20)8-15/h4-5,8,13-14H,2-3,6-7,9-12H2,1H3
InChIKey
ADQMNVHAQOZPOZ-UHFFFAOYSA-N
Compound name
(7-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(3,4-dichlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.12656 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.13384 183.5
[M+Na]+ 377.11578 189.7
[M-H]- 353.11928 184.5
[M+NH4]+ 372.16038 196.7
[M+K]+ 393.08972 182.7
[M+H-H2O]+ 337.12382 175.2
[M+HCOO]- 399.12476 185.8
[M+CH3COO]- 413.14041 191.3
[M+Na-2H]- 375.10123 183.1
[M]+ 354.12601 183.2
[M]- 354.12711 183.2
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.