CID 223106

1,3-bis(trifluoromethyl)benzene

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

26
References

16298
Patents

214.02171 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.02899 135.8
[M+Na]+ 237.01093 145.9
[M-H]- 213.01443 132.3
[M+NH4]+ 232.05553 154.5
[M+K]+ 252.98487 142.6
[M+H-H2O]+ 197.01897 126.1
[M+HCOO]- 259.01991 151.0
[M+CH3COO]- 273.03556 186.2
[M+Na-2H]- 234.99638 141.5
[M]+ 214.02116 127.0
[M]- 214.02226 127.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe