CID 10681548

55580-08-0

Structural Information

Molecular Formula
C10H9BrO2
SMILES
C1CC(=O)C2=C(C=CC(=C2)Br)OC1
InChI
InChI=1S/C10H9BrO2/c11-7-3-4-10-8(6-7)9(12)2-1-5-13-10/h3-4,6H,1-2,5H2
InChIKey
JMIWCASGALGDMJ-UHFFFAOYSA-N
Compound name
7-bromo-3,4-dihydro-2H-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

133
Patents

239.97859 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.985866 138.7
[M+Na]+ 262.967808 148.3
[M-H]- 238.971314 147.3
[M+NH4]+ 258.012413 158.6
[M+K]+ 278.941748 143.2
[M+H-H2O]+ 222.975850 140.4
[M+HCOO]- 284.976791 156.8
[M+CH3COO]- 298.992441 153.4
[M+Na-2H]- 260.953256 147.4
[M]+ 239.97804142 153.2
[M]- 239.97913858 153.2
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

patents stripe