CID 3797827

9-bromo-5-(2,4-dichlorophenyl)-2-(2-furyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

Structural Information

Molecular Formula
C20H13BrCl2N2O2
SMILES
C1C2C3=C(C=CC(=C3)Br)OC(N2N=C1C4=CC=CO4)C5=C(C=C(C=C5)Cl)Cl
InChI
InChI=1S/C20H13BrCl2N2O2/c21-11-3-6-18-14(8-11)17-10-16(19-2-1-7-26-19)24-25(17)20(27-18)13-5-4-12(22)9-15(13)23/h1-9,17,20H,10H2
InChIKey
NEGHQZVMDRIYIP-UHFFFAOYSA-N
Compound name
9-bromo-5-(2,4-dichlorophenyl)-2-(furan-2-yl)-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

461.95374 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.96102 203.2
[M+Na]+ 484.94296 218.0
[M-H]- 460.94646 215.4
[M+NH4]+ 479.98756 217.6
[M+K]+ 500.91690 206.3
[M+H-H2O]+ 444.95100 202.3
[M+HCOO]- 506.95194 209.2
[M+CH3COO]- 520.96759 215.2
[M+Na-2H]- 482.92841 203.2
[M]+ 461.95319 226.6
[M]- 461.95429 226.6
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.