CID 3121903

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

Structural Information

Molecular Formula
C22H23BrN2O2
SMILES
COC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C=CC(=C4)Br)OC35CCCCC5
InChI
InChI=1S/C22H23BrN2O2/c1-26-17-8-5-15(6-9-17)19-14-20-18-13-16(23)7-10-21(18)27-22(25(20)24-19)11-3-2-4-12-22/h5-10,13,20H,2-4,11-12,14H2,1H3
InChIKey
FNUZRTUZQWTLEY-UHFFFAOYSA-N
Compound name
9-bromo-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.0943 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.10158 199.2
[M+Na]+ 449.08352 208.5
[M-H]- 425.08702 209.0
[M+NH4]+ 444.12812 214.6
[M+K]+ 465.05746 197.6
[M+H-H2O]+ 409.09156 195.9
[M+HCOO]- 471.09250 209.9
[M+CH3COO]- 485.10815 209.5
[M+Na-2H]- 447.06897 201.9
[M]+ 426.09375 215.0
[M]- 426.09485 215.0
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.