CID 453923

2cn-10me-dboa-11one

Structural Information

Molecular Formula

C₁₅H₁₀N₂O₂

SMILES

CN1C2=CC=CC=C2OC3=C(C1=O)C=C(C=C3)C#N

InChI

InChI=1S/C15H10N2O2/c1-17-12-4-2-3-5-14(12)19-13-7-6-10(9-16)8-11(13)15(17)18/h2-8H,1H3

InChIKey

NPEWZBSVIATWLX-UHFFFAOYSA-N

Compound name

5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 250.07423 Da
Monoisotopic Mass: 2.3
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]+	251.081506	154.1
[M+Na]+	273.063448	165.8
[M-H]-	249.066954	159.2
[M+NH4]+	268.108053	168.6
[M+K]+	289.037388	163.7
[M+H-H2O]+	233.071490	141.9
[M+HCOO]-	295.072431	169.6
[M+CH3COO]-	309.088081	165.1
[M+Na-2H]-	271.048896	160.9
[M]+	250.07368142	149.0
[M]-	250.07477858	149.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.