CID 125427128

1-(3-bromoprop-1-yn-1-yl)-3-(trifluoromethoxy)benzene

Structural Information

Molecular Formula
C10H6BrF3O
SMILES
C1=CC(=CC(=C1)OC(F)(F)F)C#CCBr
InChI
InChI=1S/C10H6BrF3O/c11-6-2-4-8-3-1-5-9(7-8)15-10(12,13)14/h1,3,5,7H,6H2
InChIKey
UZISWJZZKGUCCO-UHFFFAOYSA-N
Compound name
1-(3-bromoprop-1-ynyl)-3-(trifluoromethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.9554 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.96268 148.8
[M+Na]+ 300.94462 162.8
[M-H]- 276.94812 149.0
[M+NH4]+ 295.98922 166.5
[M+K]+ 316.91856 150.1
[M+H-H2O]+ 260.95266 141.0
[M+HCOO]- 322.95360 163.5
[M+CH3COO]- 336.96925 199.3
[M+Na-2H]- 298.93007 154.3
[M]+ 277.95485 157.7
[M]- 277.95595 157.7
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.