CID 453965

6me-9no2-pboa-5one

Structural Information

Molecular Formula
C13H9N3O4
SMILES
CN1C2=C(C=C(C=C2)[N+](=O)[O-])OC3=C(C1=O)C=CC=N3
InChI
InChI=1S/C13H9N3O4/c1-15-10-5-4-8(16(18)19)7-11(10)20-12-9(13(15)17)3-2-6-14-12/h2-7H,1H3
InChIKey
OYYPAUJETATSMS-UHFFFAOYSA-N
Compound name
6-methyl-9-nitropyrido[2,3-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

271.0593 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.06658 157.1
[M+Na]+ 294.04852 165.5
[M-H]- 270.05202 162.7
[M+NH4]+ 289.09312 170.1
[M+K]+ 310.02246 163.8
[M+H-H2O]+ 254.05656 153.5
[M+HCOO]- 316.05750 176.0
[M+CH3COO]- 330.07315 194.9
[M+Na-2H]- 292.03397 167.3
[M]+ 271.05875 155.4
[M]- 271.05985 155.4
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.