CID 126972041

1-(1-bromoethyl)-4-fluoro-2-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C9H7BrF4
SMILES
CC(C1=C(C=C(C=C1)F)C(F)(F)F)Br
InChI
InChI=1S/C9H7BrF4/c1-5(10)7-3-2-6(11)4-8(7)9(12,13)14/h2-5H,1H3
InChIKey
HYQUEXGKWUNVFE-UHFFFAOYSA-N
Compound name
1-(1-bromoethyl)-4-fluoro-2-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.96674 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.97402 151.3
[M+Na]+ 292.95596 164.1
[M-H]- 268.95946 153.2
[M+NH4]+ 288.00056 171.7
[M+K]+ 308.92990 152.2
[M+H-H2O]+ 252.96400 148.9
[M+HCOO]- 314.96494 166.8
[M+CH3COO]- 328.98059 195.1
[M+Na-2H]- 290.94141 155.6
[M]+ 269.96619 164.5
[M]- 269.96729 164.5
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.