CID 2777238

80258-33-9

Structural Information

Molecular Formula
C8H4F6O
SMILES
C1=CC(=CC=C1C(F)(F)F)OC(F)(F)F
InChI
InChI=1S/C8H4F6O/c9-7(10,11)5-1-3-6(4-2-5)15-8(12,13)14/h1-4H
InChIKey
PNJSCLOFYSBUMK-UHFFFAOYSA-N
Compound name
1-(trifluoromethoxy)-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

230.01663 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.02391 139.4
[M+Na]+ 253.00585 149.4
[M-H]- 229.00935 135.9
[M+NH4]+ 248.05045 157.4
[M+K]+ 268.97979 146.6
[M+H-H2O]+ 213.01389 129.4
[M+HCOO]- 275.01483 154.8
[M+CH3COO]- 289.03048 188.1
[M+Na-2H]- 250.99130 145.1
[M]+ 230.01608 132.0
[M]- 230.01718 132.0
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