CID 576065

1-allyl-2-bromobenzene

Structural Information

Molecular Formula
C9H9Br
SMILES
C=CCC1=CC=CC=C1Br
InChI
InChI=1S/C9H9Br/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7H,1,5H2
InChIKey
NTYPQDZCDDLKLV-UHFFFAOYSA-N
Compound name
1-bromo-2-prop-2-enylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

199
Patents

195.98875 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.996026 132.8
[M+Na]+ 218.977968 144.7
[M-H]- 194.981474 139.3
[M+NH4]+ 214.022573 156.0
[M+K]+ 234.951908 133.4
[M+H-H2O]+ 178.986010 133.7
[M+HCOO]- 240.986951 155.1
[M+CH3COO]- 255.002601 182.3
[M+Na-2H]- 216.963416 141.5
[M]+ 195.98820142 151.1
[M]- 195.98929858 151.1
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