CID 46311779

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

Structural Information

Molecular Formula
C8H4F6
SMILES
C1=CC(=C(C=C1F)C(F)F)C(F)(F)F
InChI
InChI=1S/C8H4F6/c9-4-1-2-6(8(12,13)14)5(3-4)7(10)11/h1-3,7H
InChIKey
LDEXMEXBAAFADX-UHFFFAOYSA-N
Compound name
2-(difluoromethyl)-4-fluoro-1-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.02171 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.02899 135.0
[M+Na]+ 237.01093 145.3
[M-H]- 213.01443 131.6
[M+NH4]+ 232.05553 153.8
[M+K]+ 252.98487 141.9
[M+H-H2O]+ 197.01897 125.0
[M+HCOO]- 259.01991 150.8
[M+CH3COO]- 273.03556 188.3
[M+Na-2H]- 234.99638 138.1
[M]+ 214.02116 126.7
[M]- 214.02226 126.7
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.