CID 3121916

303061-09-8

Structural Information

Molecular Formula
C23H17BrCl2N2O2
SMILES
COC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C=CC(=C4)Br)OC3C5=C(C=C(C=C5)Cl)Cl
InChI
InChI=1S/C23H17BrCl2N2O2/c1-29-16-6-2-13(3-7-16)20-12-21-18-10-14(24)4-9-22(18)30-23(28(21)27-20)17-8-5-15(25)11-19(17)26/h2-11,21,23H,12H2,1H3
InChIKey
CXGNSLAHKPQCSI-UHFFFAOYSA-N
Compound name
9-bromo-5-(2,4-dichlorophenyl)-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

501.98505 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.992326 212.0
[M+Na]+ 524.974268 225.9
[M-H]- 500.977774 223.0
[M+NH4]+ 520.018873 224.3
[M+K]+ 540.948208 212.7
[M+H-H2O]+ 484.982310 209.1
[M+HCOO]- 546.983251 216.9
[M+CH3COO]- 560.998901 222.6
[M+Na-2H]- 522.959716 212.6
[M]+ 501.98450142 235.3
[M]- 501.98559858 235.3
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.