CID 3121924

303061-00-9

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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 210.5
[M+Na]+ 502.03729 218.7
[M-H]- 478.04079 222.0
[M+NH4]+ 497.08189 220.3
[M+K]+ 518.01123 204.3
[M+H-H2O]+ 462.04533 210.2
[M+HCOO]- 524.04627 225.0
[M+CH3COO]- 538.06192 226.7
[M+Na-2H]- 500.02274 215.0
[M]+ 479.04752 229.1
[M]- 479.04862 229.1
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

patents stripe