CID 77598

Isopropyl trichloroacetate

Structural Information

Molecular Formula

C₅H₇Cl₃O₂

SMILES

CC(C)OC(=O)C(Cl)(Cl)Cl

InChI

InChI=1S/C5H7Cl3O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3

InChIKey

JYXIYFNAIFVCAN-UHFFFAOYSA-N

Compound name

propan-2-yl 2,2,2-trichloroacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 69
Patents: 203.95116 Da
Monoisotopic Mass: 2.8
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]+	204.95844	137.8
[M+Na]+	226.94038	149.1
[M+NH4]+	221.98498	145.5
[M+K]+	242.91432	144.1
[M-H]-	202.94388	135.8
[M+Na-2H]-	224.92583	141.3
[M]+	203.95061	139.6
[M]-	203.95171	139.6

Literature stripe

literature stripe

Patent stripe

patents stripe