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]+ 256.95836 145.7
[M+Na]+ 278.94030 159.9
[M-H]- 254.94380 148.0
[M+NH4]+ 273.98490 167.0
[M+K]+ 294.91424 147.9
[M+H-H2O]+ 238.94834 143.5
[M+HCOO]- 300.94928 162.4
[M+CH3COO]- 314.96493 192.6
[M+Na-2H]- 276.92575 151.0
[M]+ 255.95053 159.5
[M]- 255.95163 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