CID 4062731

302914-08-5

Structural Information

Molecular Formula
C22H14BrCl2N3O3
SMILES
C1C2C3=C(C(=CC(=C3)Cl)Cl)OC(N2N=C1C4=CC=C(C=C4)Br)C5=CC(=CC=C5)[N+](=O)[O-]
InChI
InChI=1S/C22H14BrCl2N3O3/c23-14-6-4-12(5-7-14)19-11-20-17-9-15(24)10-18(25)21(17)31-22(27(20)26-19)13-2-1-3-16(8-13)28(29)30/h1-10,20,22H,11H2
InChIKey
XUBLYXQIPNKDTL-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-7,9-dichloro-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

516.95953 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.96681 216.2
[M+Na]+ 539.94875 226.9
[M-H]- 515.95225 226.6
[M+NH4]+ 534.99335 226.3
[M+K]+ 555.92269 210.7
[M+H-H2O]+ 499.95679 216.9
[M+HCOO]- 561.95773 221.7
[M+CH3COO]- 575.97338 229.8
[M+Na-2H]- 537.93420 219.0
[M]+ 516.95898 237.2
[M]- 516.96008 237.2
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.