CID 2776390

Trifluoro-1,3,5-tris(trifluoromethyl)benzene

Structural Information

Molecular Formula
C9F12
SMILES
C1(=C(C(=C(C(=C1F)C(F)(F)F)F)C(F)(F)F)F)C(F)(F)F
InChI
InChI=1S/C9F12/c10-4-1(7(13,14)15)5(11)3(9(19,20)21)6(12)2(4)8(16,17)18
InChIKey
QWZHVIDXHYBBDU-UHFFFAOYSA-N
Compound name
1,3,5-trifluoro-2,4,6-tris(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

335.98083 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.98811 159.6
[M+Na]+ 358.97005 173.4
[M-H]- 334.97355 150.4
[M+NH4]+ 354.01465 173.7
[M+K]+ 374.94399 167.9
[M+H-H2O]+ 318.97809 145.7
[M+HCOO]- 380.97903 166.2
[M+CH3COO]- 394.99468 211.6
[M+Na-2H]- 356.95550 159.1
[M]+ 335.98028 143.4
[M]- 335.98138 143.4
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