CID 479723

3-chloro-6-(cyclopropylmethyl)-8,10-dimethyl-pyridazino[3,4-b][1,5]benzoxazepin-5-one

Structural Information

Molecular Formula
C17H16ClN3O2
SMILES
CC1=CC(=C2C(=C1)N(C(=O)C3=CC(=NN=C3O2)Cl)CC4CC4)C
InChI
InChI=1S/C17H16ClN3O2/c1-9-5-10(2)15-13(6-9)21(8-11-3-4-11)17(22)12-7-14(18)19-20-16(12)23-15/h5-7,11H,3-4,8H2,1-2H3
InChIKey
WOTZWNLLHIIMFX-UHFFFAOYSA-N
Compound name
3-chloro-6-(cyclopropylmethyl)-8,10-dimethylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.0931 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.100376 179.9
[M+Na]+ 352.082318 192.6
[M-H]- 328.085824 186.3
[M+NH4]+ 347.126923 187.1
[M+K]+ 368.056258 190.5
[M+H-H2O]+ 312.090360 169.9
[M+HCOO]- 374.091301 191.0
[M+CH3COO]- 388.106951 189.9
[M+Na-2H]- 350.067766 183.5
[M]+ 329.09255142 184.1
[M]- 329.09364858 184.1
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.