CID 3308471

303060-10-8

Structural Information

Molecular Formula
C27H20BrN3O3
SMILES
CC1(N2C(CC(=N2)C3=CC4=CC=CC=C4C=C3)C5=C(O1)C=CC(=C5)Br)C6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C27H20BrN3O3/c1-27(20-8-11-22(12-9-20)31(32)33)30-25(23-15-21(28)10-13-26(23)34-27)16-24(29-30)19-7-6-17-4-2-3-5-18(17)14-19/h2-15,25H,16H2,1H3
InChIKey
VSORIHJBWAZUSX-UHFFFAOYSA-N
Compound name
9-bromo-5-methyl-2-naphthalen-2-yl-5-(4-nitrophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.0688 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.07608 219.5
[M+Na]+ 536.05802 227.3
[M+NH4]+ 531.10262 225.6
[M+K]+ 552.03196 225.3
[M-H]- 512.06152 226.9
[M+Na-2H]- 534.04347 223.6
[M]+ 513.06825 222.0
[M]- 513.06935 222.0
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.