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

4
Patents

241.95786 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.96514 137.4
[M+Na]+ 264.94708 147.2
[M-H]- 240.95058 146.6
[M+NH4]+ 259.99168 155.9
[M+K]+ 280.92102 143.7
[M+H-H2O]+ 224.95512 138.9
[M+HCOO]- 286.95606 155.0
[M+CH3COO]- 300.97171 152.4
[M+Na-2H]- 262.93253 147.3
[M]+ 241.95731 153.3
[M]- 241.95841 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