CID 207669

Brn 0580515

Structural Information

Molecular Formula
C25H31FN2O
SMILES
C1CC2CCC(C(C1)C2(C3=CC=C(C=C3)F)O)N4CCN(CC4)C5=CC=CC=C5
InChI
InChI=1S/C25H31FN2O/c26-21-12-9-20(10-13-21)25(29)19-5-4-8-23(25)24(14-11-19)28-17-15-27(16-18-28)22-6-2-1-3-7-22/h1-3,6-7,9-10,12-13,19,23-24,29H,4-5,8,11,14-18H2
InChIKey
ODHOCRCAANCENA-UHFFFAOYSA-N
Compound name
9-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)bicyclo[3.3.1]nonan-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.24203 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.24931 200.6
[M+Na]+ 417.23125 202.6
[M-H]- 393.23475 204.5
[M+NH4]+ 412.27585 210.2
[M+K]+ 433.20519 194.8
[M+H-H2O]+ 377.23929 186.2
[M+HCOO]- 439.24023 206.3
[M+CH3COO]- 453.25588 205.4
[M+Na-2H]- 415.21670 199.7
[M]+ 394.24148 188.2
[M]- 394.24258 188.2
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

patents stripe