CID 17870

Brn 0517480

Structural Information

Molecular Formula

C₁₄H₁₁NO

SMILES

CC1=NC2=CC=CC=C2OC3=CC=CC=C13

InChI

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

InChIKey

YOEHNTZDRKGNJG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 37
Patents: 209.08406 Da
Monoisotopic Mass: 2.9
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]+	210.09134	141.3
[M+Na]+	232.07328	150.5
[M-H]-	208.07678	147.8
[M+NH4]+	227.11788	159.0
[M+K]+	248.04722	151.2
[M+H-H2O]+	192.08132	135.8
[M+HCOO]-	254.08226	161.6
[M+CH3COO]-	268.09791	154.7
[M+Na-2H]-	230.05873	152.0
[M]+	209.08351	140.8
[M]-	209.08461	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe