CID 80146321

1-{bicyclo[4.2.0]octa-1,3,5-trien-7-yl}-2-bromoethan-1-one

Structural Information

Molecular Formula
C10H9BrO
SMILES
C1C(C2=CC=CC=C21)C(=O)CBr
InChI
InChI=1S/C10H9BrO/c11-6-10(12)9-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6H2
InChIKey
KBVDAYGTADMCGK-UHFFFAOYSA-N
Compound name
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-bromoethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.98367 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.99095 132.2
[M+Na]+ 246.97289 142.8
[M-H]- 222.97639 139.4
[M+NH4]+ 242.01749 149.2
[M+K]+ 262.94683 135.3
[M+H-H2O]+ 206.98093 128.4
[M+HCOO]- 268.98187 151.9
[M+CH3COO]- 282.99752 190.5
[M+Na-2H]- 244.95834 140.8
[M]+ 223.98312 158.9
[M]- 223.98422 158.9
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.