CID 46737525

1000544-72-8

Structural Information

Molecular Formula

C₁₀H₉F₃O₂

SMILES

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

InChI

InChI=1S/C10H9F3O2/c1-6-2-3-7(5-9(14)15)4-8(6)10(11,12)13/h2-4H,5H2,1H3,(H,14,15)

InChIKey

GDCOLUWREQNZSM-UHFFFAOYSA-N

Compound name

2-[4-methyl-3-(trifluoromethyl)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 218.05547 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]+	219.06275	150.5
[M+Na]+	241.04469	159.2
[M+NH4]+	236.08929	155.4
[M+K]+	257.01863	154.7
[M-H]-	217.04819	146.6
[M+Na-2H]-	239.03014	153.4
[M]+	218.05492	150.3
[M]-	218.05602	150.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe