CID 464095

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

Structural Information

Molecular Formula
C19H21Cl2N3O2
SMILES
CCCCCCCCN1C2=C(C=CC(=C2)Cl)OC3=NN=C(C=C3C1=O)Cl
InChI
InChI=1S/C19H21Cl2N3O2/c1-2-3-4-5-6-7-10-24-15-11-13(20)8-9-16(15)26-18-14(19(24)25)12-17(21)22-23-18/h8-9,11-12H,2-7,10H2,1H3
InChIKey
OWGRUKAKNUHJSY-UHFFFAOYSA-N
Compound name
3,8-dichloro-6-octylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.10107 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.10835 188.4
[M+Na]+ 416.09029 199.5
[M-H]- 392.09379 190.2
[M+NH4]+ 411.13489 198.3
[M+K]+ 432.06423 197.2
[M+H-H2O]+ 376.09833 178.0
[M+HCOO]- 438.09927 194.1
[M+CH3COO]- 452.11492 197.2
[M+Na-2H]- 414.07574 191.9
[M]+ 393.10052 193.3
[M]- 393.10162 193.3
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.