CID 464113

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

Structural Information

Molecular Formula
C21H26ClN3O2
SMILES
CCCCCCCCCN1C2=C(C=CC(=C2)C)OC3=NN=C(C=C3C1=O)Cl
InChI
InChI=1S/C21H26ClN3O2/c1-3-4-5-6-7-8-9-12-25-17-13-15(2)10-11-18(17)27-20-16(21(25)26)14-19(22)23-24-20/h10-11,13-14H,3-9,12H2,1-2H3
InChIKey
AJEHOKRGXGGXNK-UHFFFAOYSA-N
Compound name
3-chloro-8-methyl-6-nonylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.17136 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.17864 193.0
[M+Na]+ 410.16058 202.4
[M-H]- 386.16408 195.6
[M+NH4]+ 405.20518 202.6
[M+K]+ 426.13452 200.4
[M+H-H2O]+ 370.16862 182.6
[M+HCOO]- 432.16956 202.8
[M+CH3COO]- 446.18521 201.7
[M+Na-2H]- 408.14603 196.1
[M]+ 387.17081 197.7
[M]- 387.17191 197.7
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.