CID 479736

6-(3-chloropropyl)-8-methyl-pyridazino[3,4-b][1,5]benzoxazepin-5-one

Structural Information

Molecular Formula
C15H14ClN3O2
SMILES
CC1=CC2=C(C=C1)OC3=C(C=CN=N3)C(=O)N2CCCCl
InChI
InChI=1S/C15H14ClN3O2/c1-10-3-4-13-12(9-10)19(8-2-6-16)15(20)11-5-7-17-18-14(11)21-13/h3-5,7,9H,2,6,8H2,1H3
InChIKey
PLQDFZACXMCWRP-UHFFFAOYSA-N
Compound name
6-(3-chloropropyl)-8-methylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.07745 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.08473 165.7
[M+Na]+ 326.06667 176.9
[M-H]- 302.07017 169.0
[M+NH4]+ 321.11127 178.3
[M+K]+ 342.04061 176.0
[M+H-H2O]+ 286.07471 156.3
[M+HCOO]- 348.07565 177.5
[M+CH3COO]- 362.09130 176.7
[M+Na-2H]- 324.05212 172.7
[M]+ 303.07690 168.2
[M]- 303.07800 168.2
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.