CID 15547950

4-bromobicyclo[4.2.0]octa-1,3,5-trien-7-one

Structural Information

Molecular Formula
C8H5BrO
SMILES
C1C2=C(C1=O)C=C(C=C2)Br
InChI
InChI=1S/C8H5BrO/c9-6-2-1-5-3-8(10)7(5)4-6/h1-2,4H,3H2
InChIKey
SIBAIBBXJAOUAE-UHFFFAOYSA-N
Compound name
4-bromobicyclo[4.2.0]octa-1(6),2,4-trien-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

195.95238 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.95966 120.4
[M+Na]+ 218.94160 133.0
[M-H]- 194.94510 128.3
[M+NH4]+ 213.98620 138.9
[M+K]+ 234.91554 125.6
[M+H-H2O]+ 178.94964 117.3
[M+HCOO]- 240.95058 141.7
[M+CH3COO]- 254.96623 185.3
[M+Na-2H]- 216.92705 130.8
[M]+ 195.95183 147.5
[M]- 195.95293 147.5
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