CID 453978

134894-46-5

Structural Information

Molecular Formula

C₁₅H₁₅N₃O₂

SMILES

CC1=CC(=C2C(=C1)OC3=C(C=C(C=N3)N)C(=O)N2C)C

InChI

InChI=1S/C15H15N3O2/c1-8-4-9(2)13-12(5-8)20-14-11(15(19)18(13)3)6-10(16)7-17-14/h4-7H,16H2,1-3H3

InChIKey

DGBVNIAUNCJNBL-UHFFFAOYSA-N

Compound name

3-amino-6,7,9-trimethylpyrido[2,3-b][1,5]benzoxazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 269.11642 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	270.12370	162.0
[M+Na]+	292.10564	172.7
[M-H]-	268.10914	167.6
[M+NH4]+	287.15024	176.5
[M+K]+	308.07958	173.7
[M+H-H2O]+	252.11368	154.5
[M+HCOO]-	314.11462	179.8
[M+CH3COO]-	328.13027	174.0
[M+Na-2H]-	290.09109	167.6
[M]+	269.11587	161.7
[M]-	269.11697	161.7

Literature stripe

literature stripe

Patent stripe

patents stripe