CID 479739

6-propyl-8-(trifluoromethyl)pyridazino[3,4-b][1,5]benzoxazepin-5-one

Structural Information

Molecular Formula
C15H12F3N3O2
SMILES
CCCN1C2=C(C=CC(=C2)C(F)(F)F)OC3=C(C1=O)C=CN=N3
InChI
InChI=1S/C15H12F3N3O2/c1-2-7-21-11-8-9(15(16,17)18)3-4-12(11)23-13-10(14(21)22)5-6-19-20-13/h3-6,8H,2,7H2,1H3
InChIKey
ZCNRDPLDKPMGDL-UHFFFAOYSA-N
Compound name
6-propyl-8-(trifluoromethyl)pyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.08817 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.09545 166.4
[M+Na]+ 346.07739 176.9
[M-H]- 322.08089 166.8
[M+NH4]+ 341.12199 177.4
[M+K]+ 362.05133 176.6
[M+H-H2O]+ 306.08543 155.4
[M+HCOO]- 368.08637 178.1
[M+CH3COO]- 382.10202 176.4
[M+Na-2H]- 344.06284 173.3
[M]+ 323.08762 163.7
[M]- 323.08872 163.7
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.