CID 5113614

9-bromo-2-(4-fluorophenyl)-1'-propyl-1,10b-dihydrospiro[benzo[e]pyrazolo[1,5-c][1,3]oxazine-5,4'-piperidine]

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 209.3
[M+Na]+ 480.10572 219.3
[M-H]- 456.10922 216.6
[M+NH4]+ 475.15032 222.5
[M+K]+ 496.07966 206.7
[M+H-H2O]+ 440.11376 204.3
[M+HCOO]- 502.11470 217.3
[M+CH3COO]- 516.13035 218.2
[M+Na-2H]- 478.09117 209.8
[M]+ 457.11595 224.0
[M]- 457.11705 224.0
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.