CID 5165122

375830-57-2

Structural Information

Molecular Formula
C22H24BrN3O2
SMILES
CN1CCC2(CC1)N3C(CC(=N3)C4=CC=C(C=C4)OC)C5=C(O2)C=CC(=C5)Br
InChI
InChI=1S/C22H24BrN3O2/c1-25-11-9-22(10-12-25)26-20(18-13-16(23)5-8-21(18)28-22)14-19(24-26)15-3-6-17(27-2)7-4-15/h3-8,13,20H,9-12,14H2,1-2H3
InChIKey
BJPYVAWHEINQAO-UHFFFAOYSA-N
Compound name
9-bromo-2-(4-methoxyphenyl)-1'-methylspiro[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

441.1052 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.11248 202.6
[M+Na]+ 464.09442 212.6
[M-H]- 440.09792 211.4
[M+NH4]+ 459.13902 216.3
[M+K]+ 480.06836 201.5
[M+H-H2O]+ 424.10246 198.6
[M+HCOO]- 486.10340 212.0
[M+CH3COO]- 500.11905 212.4
[M+Na-2H]- 462.07987 204.6
[M]+ 441.10465 219.2
[M]- 441.10575 219.2
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.