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

10
Patents

180.05865 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.06593 127.4
[M+Na]+ 203.04787 134.3
[M-H]- 179.05137 132.6
[M+NH4]+ 198.09247 146.2
[M+K]+ 219.02181 137.1
[M+H-H2O]+ 163.05591 122.7
[M+HCOO]- 225.05685 146.9
[M+CH3COO]- 239.07250 182.4
[M+Na-2H]- 201.03332 135.3
[M]+ 180.05810 123.1
[M]- 180.05920 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