CID 70818918

7-bromo-2h-1,5-benzodioxepin-3(4h)-one

Structural Information

Molecular Formula
C9H7BrO3
SMILES
C1C(=O)COC2=C(O1)C=CC(=C2)Br
InChI
InChI=1S/C9H7BrO3/c10-6-1-2-8-9(3-6)13-5-7(11)4-12-8/h1-3H,4-5H2
InChIKey
CZIFROWVMOIRHP-UHFFFAOYSA-N
Compound name
7-bromo-1,5-benzodioxepin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

241.95786 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.965136 137.4
[M+Na]+ 264.947078 147.2
[M-H]- 240.950584 146.6
[M+NH4]+ 259.991683 155.9
[M+K]+ 280.921018 143.7
[M+H-H2O]+ 224.955120 138.9
[M+HCOO]- 286.956061 155.0
[M+CH3COO]- 300.971711 152.4
[M+Na-2H]- 262.932526 147.3
[M]+ 241.95731142 153.3
[M]- 241.95840858 153.3
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