CID 460089

3-chloro-6-hexyl-pyridazino[3,4-b][1,5]benzoxazepin-5-one

Structural Information

Molecular Formula
C17H18ClN3O2
SMILES
CCCCCCN1C2=CC=CC=C2OC3=NN=C(C=C3C1=O)Cl
InChI
InChI=1S/C17H18ClN3O2/c1-2-3-4-7-10-21-13-8-5-6-9-14(13)23-16-12(17(21)22)11-15(18)19-20-16/h5-6,8-9,11H,2-4,7,10H2,1H3
InChIKey
AYHOAEUEWPVSCD-UHFFFAOYSA-N
Compound name
3-chloro-6-hexylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.10876 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.11604 174.7
[M+Na]+ 354.09798 184.9
[M-H]- 330.10148 177.6
[M+NH4]+ 349.14258 186.1
[M+K]+ 370.07192 183.6
[M+H-H2O]+ 314.10602 164.8
[M+HCOO]- 376.10696 185.8
[M+CH3COO]- 390.12261 184.8
[M+Na-2H]- 352.08343 180.6
[M]+ 331.10821 177.8
[M]- 331.10931 177.8
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.