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

2
Patents

195.98875 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.996026 124.1
[M+Na]+ 218.977968 135.5
[M-H]- 194.981474 131.6
[M+NH4]+ 214.022573 142.5
[M+K]+ 234.951908 127.9
[M+H-H2O]+ 178.986010 120.9
[M+HCOO]- 240.986951 144.8
[M+CH3COO]- 255.002601 186.1
[M+Na-2H]- 216.963416 134.7
[M]+ 195.98820142 150.5
[M]- 195.98929858 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

patents stripe