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

151
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 138.7
[M+Na]+ 262.96781 148.3
[M-H]- 238.97131 147.3
[M+NH4]+ 258.01241 158.6
[M+K]+ 278.94175 143.2
[M+H-H2O]+ 222.97585 140.4
[M+HCOO]- 284.97679 156.8
[M+CH3COO]- 298.99244 153.4
[M+Na-2H]- 260.95326 147.4
[M]+ 239.97804 153.2
[M]- 239.97914 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