CID 59004521

1247852-88-5

Structural Information

Molecular Formula

C₁₀H₈ClF₃O₂

SMILES

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

InChI

InChI=1S/C10H8ClF3O2/c1-16-9(15)8(11)6-3-2-4-7(5-6)10(12,13)14/h2-5,8H,1H3

InChIKey

SQEBQISWCVFXCQ-UHFFFAOYSA-N

Compound name

methyl 2-chloro-2-[3-(trifluoromethyl)phenyl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 252.0165 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]+	253.023776	145.5
[M+Na]+	275.005718	154.8
[M-H]-	251.009224	145.6
[M+NH4]+	270.050323	163.7
[M+K]+	290.979658	151.1
[M+H-H2O]+	235.013760	138.5
[M+HCOO]-	297.014701	159.3
[M+CH3COO]-	311.030351	191.4
[M+Na-2H]-	272.991166	148.8
[M]+	252.01595142	145.2
[M]-	252.01704858	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe