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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe