CID 14661622

8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-one

Structural Information

Molecular Formula
C10H9FO2
SMILES
C1CC(=O)C2=C(C=C(C=C2)F)OC1
InChI
InChI=1S/C10H9FO2/c11-7-3-4-8-9(12)2-1-5-13-10(8)6-7/h3-4,6H,1-2,5H2
InChIKey
MZXMTGIFAONJNH-UHFFFAOYSA-N
Compound name
8-fluoro-3,4-dihydro-2H-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

180.05865 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.065926 127.4
[M+Na]+ 203.047868 134.3
[M-H]- 179.051374 132.6
[M+NH4]+ 198.092473 146.2
[M+K]+ 219.021808 137.1
[M+H-H2O]+ 163.055910 122.7
[M+HCOO]- 225.056851 146.9
[M+CH3COO]- 239.072501 182.4
[M+Na-2H]- 201.033316 135.3
[M]+ 180.05810142 123.1
[M]- 180.05919858 123.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe