CID 51178

3-(3,4-dichlorobenzoyl)-7-methylbispidine fumarate

Structural Information

Molecular Formula
C15H18Cl2N2O
SMILES
CN1CC2CC(C1)CN(C2)C(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C15H18Cl2N2O/c1-18-6-10-4-11(7-18)9-19(8-10)15(20)12-2-3-13(16)14(17)5-12/h2-3,5,10-11H,4,6-9H2,1H3
InChIKey
PQYVNGUOEVGLAI-UHFFFAOYSA-N
Compound name
(3,4-dichlorophenyl)-(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.07962 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.08690 170.0
[M+Na]+ 335.06884 177.5
[M-H]- 311.07234 171.5
[M+NH4]+ 330.11344 184.9
[M+K]+ 351.04278 171.1
[M+H-H2O]+ 295.07688 162.3
[M+HCOO]- 357.07782 173.3
[M+CH3COO]- 371.09347 179.1
[M+Na-2H]- 333.05429 171.2
[M]+ 312.07907 168.7
[M]- 312.08017 168.7
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.