CID 46311673

1-bromo-2-(difluoromethyl)-4-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C8H4BrF5
SMILES
C1=CC(=C(C=C1C(F)(F)F)C(F)F)Br
InChI
InChI=1S/C8H4BrF5/c9-6-2-1-4(8(12,13)14)3-5(6)7(10)11/h1-3,7H
InChIKey
BFNGINWHJGOHKW-UHFFFAOYSA-N
Compound name
1-bromo-2-(difluoromethyl)-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

273.94165 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.948926 150.7
[M+Na]+ 296.930868 163.9
[M-H]- 272.934374 151.4
[M+NH4]+ 291.975473 170.8
[M+K]+ 312.904808 151.8
[M+H-H2O]+ 256.938910 147.5
[M+HCOO]- 318.939851 165.4
[M+CH3COO]- 332.955501 195.0
[M+Na-2H]- 294.916316 154.8
[M]+ 273.94110142 162.3
[M]- 273.94219858 162.3
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