CID 13318543

92926-49-3

Structural Information

Molecular Formula
C22H22BrFN2O3
SMILES
C1CN(CCC12C3=C(C=CC(=C3)Br)NC(=O)O2)CCCC(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C22H22BrFN2O3/c23-16-5-8-19-18(14-16)22(29-21(28)25-19)9-12-26(13-10-22)11-1-2-20(27)15-3-6-17(24)7-4-15/h3-8,14H,1-2,9-13H2,(H,25,28)
InChIKey
HDGLLAHUEILVMO-UHFFFAOYSA-N
Compound name
6-bromo-1'-[4-(4-fluorophenyl)-4-oxobutyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.07977 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.08705 204.4
[M+Na]+ 483.06899 212.1
[M-H]- 459.07249 210.3
[M+NH4]+ 478.11359 214.8
[M+K]+ 499.04293 199.9
[M+H-H2O]+ 443.07703 199.9
[M+HCOO]- 505.07797 211.6
[M+CH3COO]- 519.09362 212.5
[M+Na-2H]- 481.05444 206.2
[M]+ 460.07922 217.7
[M]- 460.08032 217.7
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.