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]+ 285.086976 161.7
[M+Na]+ 307.068918 169.1
[M-H]- 283.072424 168.2
[M+NH4]+ 302.113523 175.5
[M+K]+ 323.042858 167.3
[M+H-H2O]+ 267.076960 159.3
[M+HCOO]- 329.077901 181.2
[M+CH3COO]- 343.093551 197.9
[M+Na-2H]- 305.054366 170.7
[M]+ 284.07915142 160.3
[M]- 284.08024858 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.