CID 2802736

5-(3-nitrophenyl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

Structural Information

Molecular Formula
C22H17N3O3
SMILES
C1C2C3=CC=CC=C3OC(N2N=C1C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-]
InChI
InChI=1S/C22H17N3O3/c26-25(27)17-10-6-9-16(13-17)22-24-20(18-11-4-5-12-21(18)28-22)14-19(23-24)15-7-2-1-3-8-15/h1-13,20,22H,14H2
InChIKey
XDCKXQFMERWWFC-UHFFFAOYSA-N
Compound name
5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

0
Patents

371.12698 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.134256 185.9
[M+Na]+ 394.116198 191.4
[M-H]- 370.119704 195.0
[M+NH4]+ 389.160803 195.6
[M+K]+ 410.090138 182.2
[M+H-H2O]+ 354.124240 178.8
[M+HCOO]- 416.125181 203.1
[M+CH3COO]- 430.140831 212.2
[M+Na-2H]- 392.101646 192.1
[M]+ 371.12643142 183.1
[M]- 371.12752858 183.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.