CID 199442

Brn 0620446

Structural Information

Molecular Formula
C20H28N2O
SMILES
CC1CC2CCCC(C1N3CCN(CC3)C4=CC=CC=C4)C2=O
InChI
InChI=1S/C20H28N2O/c1-15-14-16-6-5-9-18(20(16)23)19(15)22-12-10-21(11-13-22)17-7-3-2-4-8-17/h2-4,7-8,15-16,18-19H,5-6,9-14H2,1H3
InChIKey
AJHUZFACEZTFQV-UHFFFAOYSA-N
Compound name
3-methyl-2-(4-phenylpiperazin-1-yl)bicyclo[3.3.1]nonan-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.22015 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.22743 179.0
[M+Na]+ 335.20937 181.5
[M-H]- 311.21287 182.9
[M+NH4]+ 330.25397 191.5
[M+K]+ 351.18331 175.8
[M+H-H2O]+ 295.21741 167.8
[M+HCOO]- 357.21835 188.0
[M+CH3COO]- 371.23400 186.2
[M+Na-2H]- 333.19482 178.8
[M]+ 312.21960 169.6
[M]- 312.22070 169.6
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.