CID 453927

2no2-10et-dboa-11-one

Structural Information

Molecular Formula
C15H12N2O4
SMILES
CCN1C2=CC=CC=C2OC3=C(C1=O)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H12N2O4/c1-2-16-12-5-3-4-6-14(12)21-13-8-7-10(17(19)20)9-11(13)15(16)18/h3-9H,2H2,1H3
InChIKey
ALJYHMMVKRGSFH-UHFFFAOYSA-N
Compound name
5-ethyl-8-nitrobenzo[b][1,4]benzoxazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

284.0797 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.08698 161.7
[M+Na]+ 307.06892 169.1
[M-H]- 283.07242 168.2
[M+NH4]+ 302.11352 175.5
[M+K]+ 323.04286 167.3
[M+H-H2O]+ 267.07696 159.3
[M+HCOO]- 329.07790 181.2
[M+CH3COO]- 343.09355 197.9
[M+Na-2H]- 305.05437 170.7
[M]+ 284.07915 160.3
[M]- 284.08025 160.3
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.