CID 3121922

303061-19-0

Structural Information

Molecular Formula
C23H18ClN3O4
SMILES
COC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C=CC(=C4)Cl)OC3C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C23H18ClN3O4/c1-30-18-9-4-14(5-10-18)20-13-21-19-12-16(24)6-11-22(19)31-23(26(21)25-20)15-2-7-17(8-3-15)27(28)29/h2-12,21,23H,13H2,1H3
InChIKey
PKFOBMCIYDOOGX-UHFFFAOYSA-N
Compound name
9-chloro-2-(4-methoxyphenyl)-5-(4-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

435.09857 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.10585 204.0
[M+Na]+ 458.08779 210.9
[M-H]- 434.09129 213.1
[M+NH4]+ 453.13239 212.3
[M+K]+ 474.06173 201.4
[M+H-H2O]+ 418.09583 197.2
[M+HCOO]- 480.09677 216.1
[M+CH3COO]- 494.11242 223.0
[M+Na-2H]- 456.07324 207.7
[M]+ 435.09802 206.1
[M]- 435.09912 206.1
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.