CID 14438709

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

593
Patents

237.9605 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.967776 144.0
[M+Na]+ 260.949718 155.4
[M-H]- 236.953224 146.7
[M+NH4]+ 255.994323 165.2
[M+K]+ 276.923658 144.2
[M+H-H2O]+ 220.957760 142.4
[M+HCOO]- 282.958701 160.9
[M+CH3COO]- 296.974351 187.5
[M+Na-2H]- 258.935166 150.8
[M]+ 237.95995142 157.5
[M]- 237.96104858 157.5
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