CID 4179864

302914-22-3

Structural Information

Molecular Formula
C23H17Cl2N3O3
SMILES
CC1(N2C(CC(=N2)C3=CC=CC=C3)C4=C(O1)C(=CC(=C4)Cl)Cl)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C23H17Cl2N3O3/c1-23(15-7-9-17(10-8-15)28(29)30)27-21(13-20(26-27)14-5-3-2-4-6-14)18-11-16(24)12-19(25)22(18)31-23/h2-12,21H,13H2,1H3
InChIKey
SJJAGJCMTQKWHF-UHFFFAOYSA-N
Compound name
7,9-dichloro-5-methyl-5-(4-nitrophenyl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.0647 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.07198 207.8
[M+Na]+ 476.05392 216.1
[M-H]- 452.05742 216.0
[M+NH4]+ 471.09852 217.9
[M+K]+ 492.02786 205.8
[M+H-H2O]+ 436.06196 201.3
[M+HCOO]- 498.06290 214.7
[M+CH3COO]- 512.07855 224.1
[M+Na-2H]- 474.03937 211.2
[M]+ 453.06415 210.4
[M]- 453.06525 210.4
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.