CID 453918

10ipr-dboa-11one

Structural Information

Molecular Formula

C₁₆H₁₅NO₂

SMILES

CC(C)N1C2=CC=CC=C2OC3=CC=CC=C3C1=O

InChI

InChI=1S/C16H15NO2/c1-11(2)17-13-8-4-6-10-15(13)19-14-9-5-3-7-12(14)16(17)18/h3-11H,1-2H3

InChIKey

ACJZSMFIMMQNTP-UHFFFAOYSA-N

Compound name

5-propan-2-ylbenzo[b][1,4]benzoxazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 253.11028 Da
Monoisotopic Mass: 3.3
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]+	254.11756	153.3
[M+Na]+	276.09950	161.3
[M-H]-	252.10300	159.6
[M+NH4]+	271.14410	169.3
[M+K]+	292.07344	162.5
[M+H-H2O]+	236.10754	147.4
[M+HCOO]-	298.10848	170.9
[M+CH3COO]-	312.12413	165.5
[M+Na-2H]-	274.08495	160.3
[M]+	253.10973	152.6
[M]-	253.11083	152.6

Literature stripe

literature stripe

Patent stripe

patents stripe