CID 104523489

1566564-06-4

Structural Information

Molecular Formula

C₁₁H₁₂FNO₂

SMILES

CC1(CC(=O)NC2=C(O1)C(=CC=C2)F)C

InChI

InChI=1S/C11H12FNO2/c1-11(2)6-9(14)13-8-5-3-4-7(12)10(8)15-11/h3-5H,6H2,1-2H3,(H,13,14)

InChIKey

NPICEHMHPOHGML-UHFFFAOYSA-N

Compound name

9-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 209.0852 Da
Monoisotopic Mass: 1.5
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]+	210.092476	137.4
[M+Na]+	232.074418	145.5
[M-H]-	208.077924	140.4
[M+NH4]+	227.119023	155.3
[M+K]+	248.048358	147.0
[M+H-H2O]+	192.082460	131.4
[M+HCOO]-	254.083401	153.8
[M+CH3COO]-	268.099051	186.0
[M+Na-2H]-	230.059866	144.4
[M]+	209.08465142	132.8
[M]-	209.08574858	132.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.