CID 51182

3,7-diazabicyclo(3.3.1)nonane, 7-butyl-3-(p-methoxybenzoyl)-, fumarate (4:5)

Structural Information

Molecular Formula
C19H28N2O2
SMILES
CCCCN1CC2CC(C1)CN(C2)C(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C19H28N2O2/c1-3-4-9-20-11-15-10-16(12-20)14-21(13-15)19(22)17-5-7-18(23-2)8-6-17/h5-8,15-16H,3-4,9-14H2,1-2H3
InChIKey
NOYUOGAJPZJXEE-UHFFFAOYSA-N
Compound name
(7-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-methoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.2151 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.222376 179.6
[M+Na]+ 339.204318 183.1
[M-H]- 315.207824 181.1
[M+NH4]+ 334.248923 192.6
[M+K]+ 355.178258 179.0
[M+H-H2O]+ 299.212360 169.8
[M+HCOO]- 361.213301 191.4
[M+CH3COO]- 375.228951 209.8
[M+Na-2H]- 337.189766 180.7
[M]+ 316.21455142 177.4
[M]- 316.21564858 177.4
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.