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]+ 298.15502 168.8
[M+Na]+ 320.13696 176.9
[M-H]- 296.14046 171.8
[M+NH4]+ 315.18156 180.4
[M+K]+ 336.11090 176.7
[M+H-H2O]+ 280.14500 159.2
[M+HCOO]- 342.14594 184.3
[M+CH3COO]- 356.16159 178.9
[M+Na-2H]- 318.12241 175.8
[M]+ 297.14719 169.7
[M]- 297.14829 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.