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]+ 224.990946 132.2
[M+Na]+ 246.972888 142.8
[M-H]- 222.976394 139.4
[M+NH4]+ 242.017493 149.2
[M+K]+ 262.946828 135.3
[M+H-H2O]+ 206.980930 128.4
[M+HCOO]- 268.981871 151.9
[M+CH3COO]- 282.997521 190.5
[M+Na-2H]- 244.958336 140.8
[M]+ 223.98312142 158.9
[M]- 223.98421858 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.