CID 17953535

3-fluoro-5-methylbenzotrifluoride

Structural Information

Molecular Formula

C₈H₆F₄

SMILES

CC1=CC(=CC(=C1)F)C(F)(F)F

InChI

InChI=1S/C8H6F4/c1-5-2-6(8(10,11)12)4-7(9)3-5/h2-4H,1H3

InChIKey

UWBNDZJSKMKSOD-UHFFFAOYSA-N

Compound name

1-fluoro-3-methyl-5-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 535
Patents: 178.04056 Da
Monoisotopic Mass: 3.3
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]+	179.04784	144.1
[M+Na]+	201.02978	153.4
[M+NH4]+	196.07438	149.8
[M+K]+	217.00372	147.5
[M-H]-	177.03328	140.6
[M+Na-2H]-	199.01523	148.1
[M]+	178.04001	144.2
[M]-	178.04111	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe