CID 2782639

2,4,6-trifluorotoluene

Structural Information

Molecular Formula

C₇H₅F₃

SMILES

CC1=C(C=C(C=C1F)F)F

InChI

InChI=1S/C7H5F3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,1H3

InChIKey

HZCVONJWZPKKBI-UHFFFAOYSA-N

Compound name

1,3,5-trifluoro-2-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 6939
Patents: 146.03433 Da
Monoisotopic Mass: 2.6
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]+	147.04161	120.2
[M+Na]+	169.02355	131.5
[M-H]-	145.02705	121.1
[M+NH4]+	164.06815	142.4
[M+K]+	184.99749	129.0
[M+H-H2O]+	129.03159	113.1
[M+HCOO]-	191.03253	142.3
[M+CH3COO]-	205.04818	177.1
[M+Na-2H]-	167.00900	125.9
[M]+	146.03378	117.0
[M]-	146.03488	117.0

Literature stripe

literature stripe

Patent stripe

patents stripe