CID 154113166

1-bromo-3-oxabicyclo[3.2.0]heptane-2,4-dione

Structural Information

Molecular Formula
C6H5BrO3
SMILES
C1CC2(C1C(=O)OC2=O)Br
InChI
InChI=1S/C6H5BrO3/c7-6-2-1-3(6)4(8)10-5(6)9/h3H,1-2H2
InChIKey
KMRBKECRFQFRLQ-UHFFFAOYSA-N
Compound name
1-bromo-3-oxabicyclo[3.2.0]heptane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

203.94221 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.949486 120.5
[M+Na]+ 226.931428 132.5
[M-H]- 202.934934 128.9
[M+NH4]+ 221.976033 140.6
[M+K]+ 242.905368 127.0
[M+H-H2O]+ 186.939470 119.5
[M+HCOO]- 248.940411 140.0
[M+CH3COO]- 262.956061 183.0
[M+Na-2H]- 224.916876 130.0
[M]+ 203.94166142 147.8
[M]- 203.94275858 147.8
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