CID 70655165

1396777-41-5

Structural Information

Molecular Formula
C9H8BrNO2
SMILES
C1COC2=C(C=CC(=C2)Br)C(=O)N1
InChI
InChI=1S/C9H8BrNO2/c10-6-1-2-7-8(5-6)13-4-3-11-9(7)12/h1-2,5H,3-4H2,(H,11,12)
InChIKey
OQXPXEVRPQEGOM-UHFFFAOYSA-N
Compound name
8-bromo-3,4-dihydro-2H-1,4-benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

240.97385 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.981126 138.1
[M+Na]+ 263.963068 147.8
[M-H]- 239.966574 144.3
[M+NH4]+ 259.007673 156.1
[M+K]+ 279.937008 142.0
[M+H-H2O]+ 223.971110 138.7
[M+HCOO]- 285.972051 154.1
[M+CH3COO]- 299.987701 152.0
[M+Na-2H]- 261.948516 146.9
[M]+ 240.97330142 151.2
[M]- 240.97439858 151.2
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