CID 460093

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

Structural Information

Molecular Formula
C16H17N3O2
SMILES
CCCCCN1C2=CC=CC=C2OC3=C(C1=O)C=CN=N3
InChI
InChI=1S/C16H17N3O2/c1-2-3-6-11-19-13-7-4-5-8-14(13)21-15-12(16(19)20)9-10-17-18-15/h4-5,7-10H,2-3,6,11H2,1H3
InChIKey
LTYRDGADHVQHHT-UHFFFAOYSA-N
Compound name
6-pentylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.13208 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.13936 164.4
[M+Na]+ 306.12130 172.9
[M-H]- 282.12480 167.6
[M+NH4]+ 301.16590 176.5
[M+K]+ 322.09524 172.9
[M+H-H2O]+ 266.12934 155.0
[M+HCOO]- 328.13028 180.2
[M+CH3COO]- 342.14593 174.9
[M+Na-2H]- 304.10675 171.9
[M]+ 283.13153 165.0
[M]- 283.13263 165.0
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.