CID 15547951

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
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 126.0
[M+Na]+ 218.94160 127.1
[M+NH4]+ 213.98620 128.9
[M+K]+ 234.91554 128.3
[M-H]- 194.94510 124.9
[M+Na-2H]- 216.92705 128.2
[M]+ 195.95183 123.8
[M]- 195.95293 123.8
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