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 221.2
[M+Na]+ 536.05802 229.5
[M-H]- 512.06152 233.1
[M+NH4]+ 531.10262 232.0
[M+K]+ 552.03196 214.5
[M+H-H2O]+ 496.06606 219.7
[M+HCOO]- 558.06700 233.7
[M+CH3COO]- 572.08265 233.2
[M+Na-2H]- 534.04347 226.4
[M]+ 513.06825 238.5
[M]- 513.06935 238.5
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.