CID 2778119

22893-39-6

Structural Information

Molecular Formula

C₉H₆ClF₃O₂

SMILES

C1=CC(=C(C=C1C(F)(F)F)CC(=O)O)Cl

InChI

InChI=1S/C9H6ClF3O2/c10-7-2-1-6(9(11,12)13)3-5(7)4-8(14)15/h1-3H,4H2,(H,14,15)

InChIKey

PDKWZFJSOMUXLE-UHFFFAOYSA-N

Compound name

2-[2-chloro-5-(trifluoromethyl)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 80
Patents: 238.00084 Da
Monoisotopic Mass: 2.9
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]+	239.00812	148.0
[M+Na]+	260.99006	157.5
[M+NH4]+	256.03466	153.2
[M+K]+	276.96400	152.7
[M-H]-	236.99356	144.1
[M+Na-2H]-	258.97551	151.4
[M]+	238.00029	148.2
[M]-	238.00139	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe