CID 43153232

9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-one

Structural Information

Molecular Formula
C10H9BrO2
SMILES
C1CC(=O)C2=C(C(=CC=C2)Br)OC1
InChI
InChI=1S/C10H9BrO2/c11-8-4-1-3-7-9(12)5-2-6-13-10(7)8/h1,3-4H,2,5-6H2
InChIKey
QRVUNSFWSWJJHJ-UHFFFAOYSA-N
Compound name
9-bromo-3,4-dihydro-2H-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.97859 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.98587 138.2
[M+Na]+ 262.96781 141.2
[M+NH4]+ 258.01241 143.3
[M+K]+ 278.94175 142.1
[M-H]- 238.97131 140.2
[M+Na-2H]- 260.95326 141.4
[M]+ 239.97804 138.2
[M]- 239.97914 138.2
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

No patent data available for this compound.