CID 479734

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

Structural Information

Molecular Formula
C16H17N3O2
SMILES
CC1=CC2=C(C=C1)OC3=C(C=CN=N3)C(=O)N2CC(C)C
InChI
InChI=1S/C16H17N3O2/c1-10(2)9-19-13-8-11(3)4-5-14(13)21-15-12(16(19)20)6-7-17-18-15/h4-8,10H,9H2,1-3H3
InChIKey
RNVUDEVUCDPGOF-UHFFFAOYSA-N
Compound name
8-methyl-6-(2-methylpropyl)pyridazino[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

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.13936 164.2
[M+Na]+ 306.12130 173.3
[M-H]- 282.12480 168.0
[M+NH4]+ 301.16590 176.6
[M+K]+ 322.09524 174.1
[M+H-H2O]+ 266.12934 155.2
[M+HCOO]- 328.13028 179.1
[M+CH3COO]- 342.14593 175.0
[M+Na-2H]- 304.10675 170.1
[M]+ 283.13153 164.7
[M]- 283.13263 164.7
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.