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

0
Patents

203.94221 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.94949 120.5
[M+Na]+ 226.93143 132.5
[M-H]- 202.93493 128.9
[M+NH4]+ 221.97603 140.6
[M+K]+ 242.90537 127.0
[M+H-H2O]+ 186.93947 119.5
[M+HCOO]- 248.94041 140.0
[M+CH3COO]- 262.95606 183.0
[M+Na-2H]- 224.91688 130.0
[M]+ 203.94166 147.8
[M]- 203.94276 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

No patent data available for this compound.