CID 464105

3-chloro-6-heptyl-8-methyl-pyridazino[3,4-b][1,5]benzoxazepin-5-one

Structural Information

Molecular Formula
C19H22ClN3O2
SMILES
CCCCCCCN1C2=C(C=CC(=C2)C)OC3=NN=C(C=C3C1=O)Cl
InChI
InChI=1S/C19H22ClN3O2/c1-3-4-5-6-7-10-23-15-11-13(2)8-9-16(15)25-18-14(19(23)24)12-17(20)21-22-18/h8-9,11-12H,3-7,10H2,1-2H3
InChIKey
FOCODZDFTLVNMJ-UHFFFAOYSA-N
Compound name
3-chloro-6-heptyl-8-methylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.14005 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.14733 184.2
[M+Na]+ 382.12927 194.5
[M-H]- 358.13277 187.1
[M+NH4]+ 377.17387 194.9
[M+K]+ 398.10321 192.9
[M+H-H2O]+ 342.13731 174.2
[M+HCOO]- 404.13825 194.6
[M+CH3COO]- 418.15390 193.7
[M+Na-2H]- 380.11472 188.4
[M]+ 359.13950 188.3
[M]- 359.14060 188.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.