CID 453980

6et-7,9-dime-pboa-5one

Structural Information

Molecular Formula
C16H16N2O2
SMILES
CCN1C2=C(C=C(C=C2OC3=C(C1=O)C=CC=N3)C)C
InChI
InChI=1S/C16H16N2O2/c1-4-18-14-11(3)8-10(2)9-13(14)20-15-12(16(18)19)6-5-7-17-15/h5-9H,4H2,1-3H3
InChIKey
KBNAVAPRJRYDCX-UHFFFAOYSA-N
Compound name
6-ethyl-7,9-dimethylpyrido[2,3-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

268.1212 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.12848 159.7
[M+Na]+ 291.11042 169.8
[M-H]- 267.11392 165.1
[M+NH4]+ 286.15502 174.4
[M+K]+ 307.08436 170.4
[M+H-H2O]+ 251.11846 152.3
[M+HCOO]- 313.11940 176.8
[M+CH3COO]- 327.13505 171.7
[M+Na-2H]- 289.09587 166.1
[M]+ 268.12065 160.7
[M]- 268.12175 160.7
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.