CID 11830831

53041-12-6

Structural Information

Molecular Formula
C9H8BrF
SMILES
C1=CC(=CC=C1/C=C/CBr)F
InChI
InChI=1S/C9H8BrF/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6H,7H2/b2-1+
InChIKey
XPEHBUDGRZOFBP-OWOJBTEDSA-N
Compound name
1-[(E)-3-bromoprop-1-enyl]-4-fluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

213.97934 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.986616 137.0
[M+Na]+ 236.968558 149.0
[M-H]- 212.972064 142.2
[M+NH4]+ 232.013163 159.5
[M+K]+ 252.942498 137.2
[M+H-H2O]+ 196.976600 136.9
[M+HCOO]- 258.977541 158.3
[M+CH3COO]- 272.993191 184.2
[M+Na-2H]- 234.954006 144.9
[M]+ 213.97879142 154.1
[M]- 213.97988858 154.1
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