CID 453976

3am-6et-8,9dime-pboa-5one

Structural Information

Molecular Formula
C16H17N3O2
SMILES
CCN1C2=C(C=C(C(=C2)C)C)OC3=C(C1=O)C=C(C=N3)N
InChI
InChI=1S/C16H17N3O2/c1-4-19-13-5-9(2)10(3)6-14(13)21-15-12(16(19)20)7-11(17)8-18-15/h5-8H,4,17H2,1-3H3
InChIKey
LQQHADUYCCSZCE-UHFFFAOYSA-N
Compound name
3-amino-6-ethyl-8,9-dimethylpyrido[2,3-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.13208 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.13936 166.6
[M+Na]+ 306.12130 176.7
[M-H]- 282.12480 172.0
[M+NH4]+ 301.16590 180.4
[M+K]+ 322.09524 177.6
[M+H-H2O]+ 266.12934 158.8
[M+HCOO]- 328.13028 184.0
[M+CH3COO]- 342.14593 178.1
[M+Na-2H]- 304.10675 171.6
[M]+ 283.13153 166.5
[M]- 283.13263 166.5
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.