CID 3688572

303059-66-7

Structural Information

Molecular Formula
C23H17Cl2N3O4
SMILES
COC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C(=CC(=C4)Cl)Cl)OC3C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C23H17Cl2N3O4/c1-31-17-8-4-13(5-9-17)20-12-21-18-10-15(24)11-19(25)22(18)32-23(27(21)26-20)14-2-6-16(7-3-14)28(29)30/h2-11,21,23H,12H2,1H3
InChIKey
NGEFEWFZSOFQTB-UHFFFAOYSA-N
Compound name
7,9-dichloro-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

469.0596 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.06688 212.1
[M+Na]+ 492.04882 219.7
[M-H]- 468.05232 220.3
[M+NH4]+ 487.09342 219.6
[M+K]+ 508.02276 210.0
[M+H-H2O]+ 452.05686 205.7
[M+HCOO]- 514.05780 218.9
[M+CH3COO]- 528.07345 228.0
[M+Na-2H]- 490.03427 214.0
[M]+ 469.05905 216.0
[M]- 469.06015 216.0
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.