CID 453963

6,9dime-pboa-5one

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₂

SMILES

CC1=CC2=C(C=C1)N(C(=O)C3=C(O2)N=CC=C3)C

InChI

InChI=1S/C14H12N2O2/c1-9-5-6-11-12(8-9)18-13-10(4-3-7-15-13)14(17)16(11)2/h3-8H,1-2H3

InChIKey

TXTGKJLFUVMVAZ-UHFFFAOYSA-N

Compound name

6,9-dimethylpyrido[2,3-b][1,5]benzoxazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 240.08987 Da
Monoisotopic Mass: 2.2
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]+	241.09715	150.3
[M+Na]+	263.07909	160.4
[M-H]-	239.08259	155.7
[M+NH4]+	258.12369	165.8
[M+K]+	279.05303	161.3
[M+H-H2O]+	223.08713	143.2
[M+HCOO]-	285.08807	168.1
[M+CH3COO]-	299.10372	162.9
[M+Na-2H]-	261.06454	158.5
[M]+	240.08932	150.3
[M]-	240.09042	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe