CID 12243564

774-20-9

Structural Information

Molecular Formula

C₁₀H₉FO₂

SMILES

C1CC(=O)C2=C(C=CC(=C2)F)OC1

InChI

InChI=1S/C10H9FO2/c11-7-3-4-10-8(6-7)9(12)2-1-5-13-10/h3-4,6H,1-2,5H2

InChIKey

CIPGQCNTJQBNLR-UHFFFAOYSA-N

Compound name

7-fluoro-3,4-dihydro-2H-1-benzoxepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 180.05865 Da
Monoisotopic Mass: 1.8
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]+	181.06593	133.1
[M+Na]+	203.04787	144.0
[M+NH4]+	198.09247	141.1
[M+K]+	219.02181	139.4
[M-H]-	179.05137	135.4
[M+Na-2H]-	201.03332	138.6
[M]+	180.05810	135.3
[M]-	180.05920	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe