CID 4463997

477333-59-8

Structural Information

Molecular Formula
C21H14Cl2FN3O
SMILES
C1C2C3=C(C(=CC(=C3)Cl)Cl)OC(N2N=C1C4=CC=C(C=C4)F)C5=CC=NC=C5
InChI
InChI=1S/C21H14Cl2FN3O/c22-14-9-16-19-11-18(12-1-3-15(24)4-2-12)26-27(19)21(13-5-7-25-8-6-13)28-20(16)17(23)10-14/h1-10,19,21H,11H2
InChIKey
UIUHDAFCHYHAAU-UHFFFAOYSA-N
Compound name
7,9-dichloro-2-(4-fluorophenyl)-5-pyridin-4-yl-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

413.0498 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.05708 196.7
[M+Na]+ 436.03902 208.5
[M-H]- 412.04252 202.6
[M+NH4]+ 431.08362 206.6
[M+K]+ 452.01296 200.1
[M+H-H2O]+ 396.04706 184.2
[M+HCOO]- 458.04800 201.1
[M+CH3COO]- 472.06365 205.4
[M+Na-2H]- 434.02447 197.1
[M]+ 413.04925 199.2
[M]- 413.05035 199.2
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.