CID 464117

3,8-dichloro-6-nonyl-pyridazino[3,4-b][1,5]benzoxazepin-5-one

Structural Information

Molecular Formula
C20H23Cl2N3O2
SMILES
CCCCCCCCCN1C2=C(C=CC(=C2)Cl)OC3=NN=C(C=C3C1=O)Cl
InChI
InChI=1S/C20H23Cl2N3O2/c1-2-3-4-5-6-7-8-11-25-16-12-14(21)9-10-17(16)27-19-15(20(25)26)13-18(22)23-24-19/h9-10,12-13H,2-8,11H2,1H3
InChIKey
SXPMAVWFLMAFIJ-UHFFFAOYSA-N
Compound name
3,8-dichloro-6-nonylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.11673 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.12401 192.7
[M+Na]+ 430.10595 203.4
[M-H]- 406.10945 194.4
[M+NH4]+ 425.15055 202.1
[M+K]+ 446.07989 200.9
[M+H-H2O]+ 390.11399 182.1
[M+HCOO]- 452.11493 198.1
[M+CH3COO]- 466.13058 201.2
[M+Na-2H]- 428.09140 195.7
[M]+ 407.11618 198.0
[M]- 407.11728 198.0
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.