CID 5113614

Chembl213005

Structural Information

Molecular Formula
C23H25BrFN3O
SMILES
CCCN1CCC2(CC1)N3C(CC(=N3)C4=CC=C(C=C4)F)C5=C(O2)C=CC(=C5)Br
InChI
InChI=1S/C23H25BrFN3O/c1-2-11-27-12-9-23(10-13-27)28-21(19-14-17(24)5-8-22(19)29-23)15-20(26-28)16-3-6-18(25)7-4-16/h3-8,14,21H,2,9-13,15H2,1H3
InChIKey
HCPSFARKPCRFOB-UHFFFAOYSA-N
Compound name
9-bromo-2-(4-fluorophenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

457.1165 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.12378 211.8
[M+Na]+ 480.10572 215.9
[M+NH4]+ 475.15032 217.1
[M+K]+ 496.07966 212.5
[M-H]- 456.10922 214.8
[M+Na-2H]- 478.09117 212.9
[M]+ 457.11595 212.3
[M]- 457.11705 212.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.