CID 11789752

2,2,2-trifluoroethyl 2-chloroacetate

Structural Information

Molecular Formula

C₄H₄ClF₃O₂

SMILES

C(C(=O)OCC(F)(F)F)Cl

InChI

InChI=1S/C4H4ClF3O2/c5-1-3(9)10-2-4(6,7)8/h1-2H2

InChIKey

MAQRTHXLIHZJNT-UHFFFAOYSA-N

Compound name

2,2,2-trifluoroethyl 2-chloroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 175.9852 Da
Monoisotopic Mass: 1.7
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]+	176.99248	125.3
[M+Na]+	198.97442	134.9
[M-H]-	174.97792	122.2
[M+NH4]+	194.01902	146.5
[M+K]+	214.94836	133.0
[M+H-H2O]+	158.98246	119.9
[M+HCOO]-	220.98340	140.4
[M+CH3COO]-	234.99905	176.2
[M+Na-2H]-	196.95987	131.0
[M]+	175.98465	125.0
[M]-	175.98575	125.0

Literature stripe

literature stripe

Patent stripe

patents stripe