CID 51190

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

Structural Information

Molecular Formula
C16H22N2O2
SMILES
CN1CC2CC(C1)CN(C2)C(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C16H22N2O2/c1-17-8-12-7-13(9-17)11-18(10-12)16(19)14-3-5-15(20-2)6-4-14/h3-6,12-13H,7-11H2,1-2H3
InChIKey
KUDVDNKAYVOPGX-UHFFFAOYSA-N
Compound name
(4-methoxyphenyl)-(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

274.16812 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.17540 166.0
[M+Na]+ 297.15734 170.9
[M-H]- 273.16084 168.1
[M+NH4]+ 292.20194 180.8
[M+K]+ 313.13128 167.5
[M+H-H2O]+ 257.16538 156.8
[M+HCOO]- 319.16632 178.9
[M+CH3COO]- 333.18197 200.9
[M+Na-2H]- 295.14279 168.7
[M]+ 274.16757 162.8
[M]- 274.16867 162.8
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.