CID 3888232

302914-19-8

Structural Information

Molecular Formula
C22H16ClN3O3
SMILES
C1C2C3=CC=CC=C3OC(N2N=C1C4=CC=C(C=C4)Cl)C5=CC=CC=C5[N+](=O)[O-]
InChI
InChI=1S/C22H16ClN3O3/c23-15-11-9-14(10-12-15)18-13-20-16-5-2-4-8-21(16)29-22(25(20)24-18)17-6-1-3-7-19(17)26(27)28/h1-12,20,22H,13H2
InChIKey
YFOBTKXZAUPGEA-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-5-(2-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

405.088 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.09528 195.8
[M+Na]+ 428.07722 202.6
[M-H]- 404.08072 204.7
[M+NH4]+ 423.12182 205.2
[M+K]+ 444.05116 192.5
[M+H-H2O]+ 388.08526 189.2
[M+HCOO]- 450.08620 208.2
[M+CH3COO]- 464.10185 216.8
[M+Na-2H]- 426.06267 200.4
[M]+ 405.08745 195.9
[M]- 405.08855 195.9
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.