CID 479747

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

Structural Information

Molecular Formula
C15H14ClN3O3
SMILES
COC1=CC2=C(C=C1)OC3=C(C=CN=N3)C(=O)N2CCCCl
InChI
InChI=1S/C15H14ClN3O3/c1-21-10-3-4-13-12(9-10)19(8-2-6-16)15(20)11-5-7-17-18-14(11)22-13/h3-5,7,9H,2,6,8H2,1H3
InChIKey
CCRRBFHYJFDTNX-UHFFFAOYSA-N
Compound name
6-(3-chloropropyl)-8-methoxypyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.07236 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.07964 168.2
[M+Na]+ 342.06158 179.2
[M-H]- 318.06508 171.6
[M+NH4]+ 337.10618 180.1
[M+K]+ 358.03552 179.1
[M+H-H2O]+ 302.06962 158.7
[M+HCOO]- 364.07056 180.2
[M+CH3COO]- 378.08621 179.1
[M+Na-2H]- 340.04703 175.4
[M]+ 319.07181 172.1
[M]- 319.07291 172.1
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.