CID 460098

6-benzyl-3-chloro-9-methyl-pyridazino[3,4-b][1,5]benzoxazepin-5-one

Structural Information

Molecular Formula
C19H14ClN3O2
SMILES
CC1=CC2=C(C=C1)N(C(=O)C3=CC(=NN=C3O2)Cl)CC4=CC=CC=C4
InChI
InChI=1S/C19H14ClN3O2/c1-12-7-8-15-16(9-12)25-18-14(10-17(20)21-22-18)19(24)23(15)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKey
WKPAZGMZQCLULE-UHFFFAOYSA-N
Compound name
6-benzyl-3-chloro-9-methylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.07745 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.08473 182.0
[M+Na]+ 374.06667 193.8
[M-H]- 350.07017 188.4
[M+NH4]+ 369.11127 192.5
[M+K]+ 390.04061 191.8
[M+H-H2O]+ 334.07471 171.4
[M+HCOO]- 396.07565 193.6
[M+CH3COO]- 410.09130 192.4
[M+Na-2H]- 372.05212 188.1
[M]+ 351.07690 183.8
[M]- 351.07800 183.8
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.