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

48
Patents

240.97385 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.98113 138.1
[M+Na]+ 263.96307 147.8
[M-H]- 239.96657 144.3
[M+NH4]+ 259.00767 156.1
[M+K]+ 279.93701 142.0
[M+H-H2O]+ 223.97111 138.7
[M+HCOO]- 285.97205 154.1
[M+CH3COO]- 299.98770 152.0
[M+Na-2H]- 261.94852 146.9
[M]+ 240.97330 151.2
[M]- 240.97440 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