CID 453979

3am-6et-7,9-dime-pboa-5one

Structural Information

Molecular Formula
C16H17N3O2
SMILES
CCN1C2=C(C=C(C=C2OC3=C(C1=O)C=C(C=N3)N)C)C
InChI
InChI=1S/C16H17N3O2/c1-4-19-14-10(3)5-9(2)6-13(14)21-15-12(16(19)20)7-11(17)8-18-15/h5-8H,4,17H2,1-3H3
InChIKey
UYUIJOAWTJMMIV-UHFFFAOYSA-N
Compound name
3-amino-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

7
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

patents stripe