CID 115559

Brn 0537504

Structural Information

Molecular Formula
C18H26N2O
SMILES
CCC(=O)N1C2CCC1CN(C2)CCCC3=CC=CC=C3
InChI
InChI=1S/C18H26N2O/c1-2-18(21)20-16-10-11-17(20)14-19(13-16)12-6-9-15-7-4-3-5-8-15/h3-5,7-8,16-17H,2,6,9-14H2,1H3
InChIKey
MBEIYAXOZCKVDR-UHFFFAOYSA-N
Compound name
1-[3-(3-phenylpropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.2045 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.211776 172.6
[M+Na]+ 309.193718 176.8
[M-H]- 285.197224 174.4
[M+NH4]+ 304.238323 188.7
[M+K]+ 325.167658 172.2
[M+H-H2O]+ 269.201760 163.6
[M+HCOO]- 331.202701 186.9
[M+CH3COO]- 345.218351 203.0
[M+Na-2H]- 307.179166 172.9
[M]+ 286.20395142 170.5
[M]- 286.20504858 170.5
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.