CID 453982

6et-9me-7no2-pboa-5one

Structural Information

Molecular Formula
C15H13N3O4
SMILES
CCN1C2=C(C=C(C=C2OC3=C(C1=O)C=CC=N3)C)[N+](=O)[O-]
InChI
InChI=1S/C15H13N3O4/c1-3-17-13-11(18(20)21)7-9(2)8-12(13)22-14-10(15(17)19)5-4-6-16-14/h4-8H,3H2,1-2H3
InChIKey
JMMPZYQZVRRZDH-UHFFFAOYSA-N
Compound name
6-ethyl-9-methyl-7-nitropyrido[2,3-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.0906 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09788 166.9
[M+Na]+ 322.07982 175.2
[M-H]- 298.08332 172.5
[M+NH4]+ 317.12442 179.1
[M+K]+ 338.05376 173.3
[M+H-H2O]+ 282.08786 163.1
[M+HCOO]- 344.08880 185.1
[M+CH3COO]- 358.10445 201.7
[M+Na-2H]- 320.06527 175.4
[M]+ 299.09005 166.2
[M]- 299.09115 166.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.