CID 90359011

1-bromo-4-(1,1,2-trifluoroethyl)benzene

Structural Information

Molecular Formula
C8H6BrF3
SMILES
C1=CC(=CC=C1C(CF)(F)F)Br
InChI
InChI=1S/C8H6BrF3/c9-7-3-1-6(2-4-7)8(11,12)5-10/h1-4H,5H2
InChIKey
DGZWQEPASQUVJJ-UHFFFAOYSA-N
Compound name
1-bromo-4-(1,1,2-trifluoroethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

237.9605 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.967776 142.9
[M+Na]+ 260.949718 155.4
[M-H]- 236.953224 145.8
[M+NH4]+ 255.994323 164.4
[M+K]+ 276.923658 143.8
[M+H-H2O]+ 220.957760 141.4
[M+HCOO]- 282.958701 160.7
[M+CH3COO]- 296.974351 188.4
[M+Na-2H]- 258.935166 150.2
[M]+ 237.95995142 157.4
[M]- 237.96104858 157.4
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

patents stripe