CID 46311676

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.94165 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.94893 150.7
[M+Na]+ 296.93087 163.9
[M-H]- 272.93437 151.4
[M+NH4]+ 291.97547 170.8
[M+K]+ 312.90481 151.8
[M+H-H2O]+ 256.93891 147.5
[M+HCOO]- 318.93985 165.4
[M+CH3COO]- 332.95550 195.0
[M+Na-2H]- 294.91632 154.8
[M]+ 273.94110 162.3
[M]- 273.94220 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

No patent data available for this compound.