CID 453984

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

Structural Information

Molecular Formula
C16H13N3O2
SMILES
CCN1C2=C(C=C(C=C2OC3=C(C1=O)C=CC=N3)C)C#N
InChI
InChI=1S/C16H13N3O2/c1-3-19-14-11(9-17)7-10(2)8-13(14)21-15-12(16(19)20)5-4-6-18-15/h4-8H,3H2,1-2H3
InChIKey
OSNHXMBZJPUQKF-UHFFFAOYSA-N
Compound name
6-ethyl-9-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepine-7-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.10077 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.10805 161.0
[M+Na]+ 302.08999 172.8
[M-H]- 278.09349 164.7
[M+NH4]+ 297.13459 173.4
[M+K]+ 318.06393 170.9
[M+H-H2O]+ 262.09803 147.2
[M+HCOO]- 324.09897 174.9
[M+CH3COO]- 338.11462 171.2
[M+Na-2H]- 300.07544 166.6
[M]+ 279.10022 156.8
[M]- 279.10132 156.8
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.