CID 3121909

303061-05-4

Structural Information

Molecular Formula
C23H18BrFN2O2
SMILES
COC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C=CC(=C4)Br)OC3C5=CC=C(C=C5)F
InChI
InChI=1S/C23H18BrFN2O2/c1-28-18-9-4-14(5-10-18)20-13-21-19-12-16(24)6-11-22(19)29-23(27(21)26-20)15-2-7-17(25)8-3-15/h2-12,21,23H,13H2,1H3
InChIKey
QLXIMMWAOQJJLJ-UHFFFAOYSA-N
Compound name
9-bromo-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.05356 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.06084 206.4
[M+Na]+ 475.04278 218.1
[M-H]- 451.04628 217.0
[M+NH4]+ 470.08738 218.9
[M+K]+ 491.01672 206.2
[M+H-H2O]+ 435.05082 202.3
[M+HCOO]- 497.05176 219.6
[M+CH3COO]- 511.06741 217.1
[M+Na-2H]- 473.02823 207.9
[M]+ 452.05301 225.1
[M]- 452.05411 225.1
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.