CID 12574717

2-chloroethyl trifluoroacetate

Structural Information

Molecular Formula

C₄H₄ClF₃O₂

SMILES

C(CCl)OC(=O)C(F)(F)F

InChI

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

InChIKey

DFOBKOUBDVFRMC-UHFFFAOYSA-N

Compound name

2-chloroethyl 2,2,2-trifluoroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 175.9852 Da
Monoisotopic Mass: 1.4
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]+	176.992476	125.3
[M+Na]+	198.974418	134.9
[M-H]-	174.977924	122.2
[M+NH4]+	194.019023	146.5
[M+K]+	214.948358	133.0
[M+H-H2O]+	158.982460	119.9
[M+HCOO]-	220.983401	140.4
[M+CH3COO]-	234.999051	176.2
[M+Na-2H]-	196.959866	131.0
[M]+	175.98465142	125.0
[M]-	175.98574858	125.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe