CID 69548253

1-bromo-3-fluoro-2-methyl-4-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C8H5BrF4
SMILES
CC1=C(C=CC(=C1F)C(F)(F)F)Br
InChI
InChI=1S/C8H5BrF4/c1-4-6(9)3-2-5(7(4)10)8(11,12)13/h2-3H,1H3
InChIKey
LFEACVJXISOTIG-UHFFFAOYSA-N
Compound name
1-bromo-3-fluoro-2-methyl-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

255.95108 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.958356 145.7
[M+Na]+ 278.940298 159.9
[M-H]- 254.943804 148.0
[M+NH4]+ 273.984903 167.0
[M+K]+ 294.914238 147.9
[M+H-H2O]+ 238.948340 143.5
[M+HCOO]- 300.949281 162.4
[M+CH3COO]- 314.964931 192.6
[M+Na-2H]- 276.925746 151.0
[M]+ 255.95053142 159.5
[M]- 255.95162858 159.5
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