CID 460091

6-hexylpyridazino[3,4-b][1,5]benzoxazepin-5-one

Structural Information

Molecular Formula
C17H19N3O2
SMILES
CCCCCCN1C2=CC=CC=C2OC3=C(C1=O)C=CN=N3
InChI
InChI=1S/C17H19N3O2/c1-2-3-4-7-12-20-14-8-5-6-9-15(14)22-16-13(17(20)21)10-11-18-19-16/h5-6,8-11H,2-4,7,12H2,1H3
InChIKey
ANSPYWBQZCCBDU-UHFFFAOYSA-N
Compound name
6-hexylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.14774 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.155016 168.8
[M+Na]+ 320.136958 176.9
[M-H]- 296.140464 171.8
[M+NH4]+ 315.181563 180.4
[M+K]+ 336.110898 176.7
[M+H-H2O]+ 280.145000 159.2
[M+HCOO]- 342.145941 184.3
[M+CH3COO]- 356.161591 178.9
[M+Na-2H]- 318.122406 175.8
[M]+ 297.14719142 169.7
[M]- 297.14828858 169.7
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.