CID 9906

Octafluorotoluene

Structural Information

Molecular Formula
C7F8
SMILES
C1(=C(C(=C(C(=C1F)F)F)F)F)C(F)(F)F
InChI
InChI=1S/C7F8/c8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10
InChIKey
USPWUOFNOTUBAD-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

8
References

4734
Patents

235.98723 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.99451 135.2
[M+Na]+ 258.97645 148.9
[M-H]- 234.97995 130.4
[M+NH4]+ 254.02105 153.8
[M+K]+ 274.95039 144.6
[M+H-H2O]+ 218.98449 124.2
[M+HCOO]- 280.98543 150.0
[M+CH3COO]- 295.00108 194.0
[M+Na-2H]- 256.96190 136.8
[M]+ 235.98668 125.6
[M]- 235.98778 125.6
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