CID 9818

1,2-bis(trifluoromethyl)benzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6442
Patents

214.02171 Da
Monoisotopic Mass

3.7
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.