CID 479760

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

Structural Information

Molecular Formula
C16H17N3O2
SMILES
CCCCN1C2=C(C=CC(=C2)C)OC3=C(C1=O)C=CN=N3
InChI
InChI=1S/C16H17N3O2/c1-3-4-9-19-13-10-11(2)5-6-14(13)21-15-12(16(19)20)7-8-17-18-15/h5-8,10H,3-4,9H2,1-2H3
InChIKey
JSDUGRJZJVKHAP-UHFFFAOYSA-N
Compound name
6-butyl-8-methylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.13208 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.13936 165.0
[M+Na]+ 306.12130 174.4
[M-H]- 282.12480 168.6
[M+NH4]+ 301.16590 177.4
[M+K]+ 322.09524 174.5
[M+H-H2O]+ 266.12934 155.8
[M+HCOO]- 328.13028 180.7
[M+CH3COO]- 342.14593 175.8
[M+Na-2H]- 304.10675 171.8
[M]+ 283.13153 166.0
[M]- 283.13263 166.0
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.