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]+ 330.10038 179.9
[M+Na]+ 352.08232 192.6
[M-H]- 328.08582 186.3
[M+NH4]+ 347.12692 187.1
[M+K]+ 368.05626 190.5
[M+H-H2O]+ 312.09036 169.9
[M+HCOO]- 374.09130 191.0
[M+CH3COO]- 388.10695 189.9
[M+Na-2H]- 350.06777 183.5
[M]+ 329.09255 184.1
[M]- 329.09365 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.