CID 53668720

(1-bromo-3,3,3-trifluoropropyl)benzene

Structural Information

Molecular Formula
C9H8BrF3
SMILES
C1=CC=C(C=C1)C(CC(F)(F)F)Br
InChI
InChI=1S/C9H8BrF3/c10-8(6-9(11,12)13)7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKey
AYKUFAYXLNQFMV-UHFFFAOYSA-N
Compound name
(1-bromo-3,3,3-trifluoropropyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

251.97615 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.983426 148.8
[M+Na]+ 274.965368 159.8
[M-H]- 250.968874 151.3
[M+NH4]+ 270.009973 169.4
[M+K]+ 290.939308 148.4
[M+H-H2O]+ 234.973410 147.0
[M+HCOO]- 296.974351 165.3
[M+CH3COO]- 310.990001 190.3
[M+Na-2H]- 272.950816 155.0
[M]+ 251.97560142 162.7
[M]- 251.97669858 162.7
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

patents stripe