CID 51225

3,7-diazabicyclo(3.3.1)nonane, 3-(p-chlorobenzoyl)-7-methyl-, fumarate

Structural Information

Molecular Formula
C15H19ClN2O
SMILES
CN1CC2CC(C1)CN(C2)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H19ClN2O/c1-17-7-11-6-12(8-17)10-18(9-11)15(19)13-2-4-14(16)5-3-13/h2-5,11-12H,6-10H2,1H3
InChIKey
SAHAYGJLGWRGBB-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)-(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

278.1186 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.125876 164.5
[M+Na]+ 301.107818 170.8
[M-H]- 277.111324 166.5
[M+NH4]+ 296.152423 180.1
[M+K]+ 317.081758 165.4
[M+H-H2O]+ 261.115860 156.1
[M+HCOO]- 323.116801 172.9
[M+CH3COO]- 337.132451 174.1
[M+Na-2H]- 299.093266 167.1
[M]+ 278.11805142 161.6
[M]- 278.11914858 161.6
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.