CID 51180

3-benzoyl-7-butylbispidine hydrochloride

Structural Information

Molecular Formula
C18H26N2O
SMILES
CCCCN1CC2CC(C1)CN(C2)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C18H26N2O/c1-2-3-9-19-11-15-10-16(12-19)14-20(13-15)18(21)17-7-5-4-6-8-17/h4-8,15-16H,2-3,9-14H2,1H3
InChIKey
UCSNHPHYNQTEAF-UHFFFAOYSA-N
Compound name
(7-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.2045 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.211776 171.8
[M+Na]+ 309.193718 175.0
[M-H]- 285.197224 173.1
[M+NH4]+ 304.238323 185.8
[M+K]+ 325.167658 170.4
[M+H-H2O]+ 269.201760 162.1
[M+HCOO]- 331.202701 183.8
[M+CH3COO]- 345.218351 203.5
[M+Na-2H]- 307.179166 174.0
[M]+ 286.20395142 167.4
[M]- 286.20504858 167.4
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.