CID 45790473

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
Patents

237.9605 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.96778 143.1
[M+Na]+ 260.94972 155.6
[M-H]- 236.95322 146.0
[M+NH4]+ 255.99432 164.6
[M+K]+ 276.92366 144.0
[M+H-H2O]+ 220.95776 141.6
[M+HCOO]- 282.95870 160.8
[M+CH3COO]- 296.97435 187.8
[M+Na-2H]- 258.93517 150.4
[M]+ 237.95995 157.5
[M]- 237.96105 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

No literature data available for this compound.

Patent stripe

patents stripe