CID 71356595

3-(bromomethyl)bicyclo[4.2.0]octa-1,3,5-triene

Structural Information

Molecular Formula
C9H9Br
SMILES
C1CC2=C1C=CC(=C2)CBr
InChI
InChI=1S/C9H9Br/c10-6-7-1-2-8-3-4-9(8)5-7/h1-2,5H,3-4,6H2
InChIKey
IGMGCMGCSKLTLA-UHFFFAOYSA-N
Compound name
3-(bromomethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.98875 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.99603 124.1
[M+Na]+ 218.97797 135.5
[M-H]- 194.98147 131.6
[M+NH4]+ 214.02257 142.5
[M+K]+ 234.95191 127.9
[M+H-H2O]+ 178.98601 120.9
[M+HCOO]- 240.98695 144.8
[M+CH3COO]- 255.00260 186.1
[M+Na-2H]- 216.96342 134.7
[M]+ 195.98820 150.5
[M]- 195.98930 150.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.