CID 453971

6et-7no2-pboa-5one

Structural Information

Molecular Formula
C14H11N3O4
SMILES
CCN1C2=C(C=CC=C2OC3=C(C1=O)C=CC=N3)[N+](=O)[O-]
InChI
InChI=1S/C14H11N3O4/c1-2-16-12-10(17(19)20)6-3-7-11(12)21-13-9(14(16)18)5-4-8-15-13/h3-8H,2H2,1H3
InChIKey
RUHFIKAUEKLXEQ-UHFFFAOYSA-N
Compound name
6-ethyl-7-nitropyrido[2,3-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

285.07495 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08223 161.8
[M+Na]+ 308.06417 169.8
[M-H]- 284.06767 167.2
[M+NH4]+ 303.10877 174.3
[M+K]+ 324.03811 167.9
[M+H-H2O]+ 268.07221 158.0
[M+HCOO]- 330.07315 180.4
[M+CH3COO]- 344.08880 197.7
[M+Na-2H]- 306.04962 171.5
[M]+ 285.07440 160.5
[M]- 285.07550 160.5
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.