CID 3121849

Dtxsid601119121

Structural Information

Molecular Formula
C23H18BrN3O3
SMILES
CC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C=CC(=C4)Br)OC3C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C23H18BrN3O3/c1-14-2-4-15(5-3-14)20-13-21-19-12-17(24)8-11-22(19)30-23(26(21)25-20)16-6-9-18(10-7-16)27(28)29/h2-12,21,23H,13H2,1H3
InChIKey
SAAHVSKOBPLIHA-UHFFFAOYSA-N
Compound name
9-bromo-2-(4-methylphenyl)-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

0
Patents

463.05316 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.06044 208.4
[M+Na]+ 486.04238 217.0
[M-H]- 462.04588 219.9
[M+NH4]+ 481.08698 219.0
[M+K]+ 502.01632 201.9
[M+H-H2O]+ 446.05042 208.3
[M+HCOO]- 508.05136 222.9
[M+CH3COO]- 522.06701 224.7
[M+Na-2H]- 484.02783 212.6
[M]+ 463.05261 225.8
[M]- 463.05371 225.8
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.