CID 63531578

1-(2-bromopentyl)-4-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C12H14BrF3
SMILES
CCCC(CC1=CC=C(C=C1)C(F)(F)F)Br
InChI
InChI=1S/C12H14BrF3/c1-2-3-11(13)8-9-4-6-10(7-5-9)12(14,15)16/h4-7,11H,2-3,8H2,1H3
InChIKey
HTMFUHUWXBBNKU-UHFFFAOYSA-N
Compound name
1-(2-bromopentyl)-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.0231 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.03038 162.3
[M+Na]+ 317.01232 173.0
[M-H]- 293.01582 164.6
[M+NH4]+ 312.05692 181.6
[M+K]+ 332.98626 160.8
[M+H-H2O]+ 277.02036 160.0
[M+HCOO]- 339.02130 177.8
[M+CH3COO]- 353.03695 199.7
[M+Na-2H]- 314.99777 166.2
[M]+ 294.02255 177.5
[M]- 294.02365 177.5
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.