CID 5062761

303060-09-5

Structural Information

Molecular Formula
C26H18BrN3O3
SMILES
C1C2C3=C(C=CC(=C3)Br)OC(N2N=C1C4=CC5=CC=CC=C5C=C4)C6=CC(=CC=C6)[N+](=O)[O-]
InChI
InChI=1S/C26H18BrN3O3/c27-20-10-11-25-22(14-20)24-15-23(18-9-8-16-4-1-2-5-17(16)12-18)28-29(24)26(33-25)19-6-3-7-21(13-19)30(31)32/h1-14,24,26H,15H2
InChIKey
GVKKHEYCFAORLP-UHFFFAOYSA-N
Compound name
9-bromo-2-naphthalen-2-yl-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

0
Patents

499.05316 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.06044 217.2
[M+Na]+ 522.04238 224.8
[M-H]- 498.04588 229.0
[M+NH4]+ 517.08698 226.6
[M+K]+ 538.01632 209.8
[M+H-H2O]+ 482.05042 216.1
[M+HCOO]- 544.05136 229.9
[M+CH3COO]- 558.06701 231.1
[M+Na-2H]- 520.02783 221.9
[M]+ 499.05261 233.7
[M]- 499.05371 233.7
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.