CID 325267

8-methyldibenzo(b,f)(1,4)oxazepine

Structural Information

Molecular Formula

C₁₄H₁₁NO

SMILES

CC1=CC2=C(C=C1)OC3=CC=CC=C3C=N2

InChI

InChI=1S/C14H11NO/c1-10-6-7-14-12(8-10)15-9-11-4-2-3-5-13(11)16-14/h2-9H,1H3

InChIKey

KQLZLXUHKFVMTF-UHFFFAOYSA-N

Compound name

3-methylbenzo[b][1,4]benzoxazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 209.08406 Da
Monoisotopic Mass: 3.0
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]+	210.091336	141.3
[M+Na]+	232.073278	150.5
[M-H]-	208.076784	147.8
[M+NH4]+	227.117883	159.0
[M+K]+	248.047218	151.2
[M+H-H2O]+	192.081320	135.8
[M+HCOO]-	254.082261	161.6
[M+CH3COO]-	268.097911	154.7
[M+Na-2H]-	230.058726	152.0
[M]+	209.08351142	140.8
[M]-	209.08460858	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe