CID 3121925

303061-02-1

Structural Information

Molecular Formula
C23H18BrN3O4
SMILES
COC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C=CC(=C4)Br)OC3C5=CC(=CC=C5)[N+](=O)[O-]
InChI
InChI=1S/C23H18BrN3O4/c1-30-18-8-5-14(6-9-18)20-13-21-19-12-16(24)7-10-22(19)31-23(26(21)25-20)15-3-2-4-17(11-15)27(28)29/h2-12,21,23H,13H2,1H3
InChIKey
MLWVGOLPNXWRCB-UHFFFAOYSA-N
Compound name
9-bromo-2-(4-methoxyphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

479.04807 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.05535 208.7
[M+Na]+ 502.03729 215.3
[M+NH4]+ 497.08189 212.8
[M+K]+ 518.01123 216.6
[M-H]- 478.04079 215.0
[M+Na-2H]- 500.02274 211.5
[M]+ 479.04752 210.4
[M]- 479.04862 210.4
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

patents stripe