CID 29560

1,1,1-trichloropropan-2-yl acetate

Structural Information

Molecular Formula

C₅H₇Cl₃O₂

SMILES

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

InChI

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

InChIKey

YFLDUTFKTAURAE-UHFFFAOYSA-N

Compound name

1,1,1-trichloropropan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 203.95116 Da
Monoisotopic Mass: 2.4
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]+	204.95844	134.2
[M+Na]+	226.94038	143.3
[M-H]-	202.94388	133.7
[M+NH4]+	221.98498	154.7
[M+K]+	242.91432	139.8
[M+H-H2O]+	186.94842	133.2
[M+HCOO]-	248.94936	140.9
[M+CH3COO]-	262.96501	182.4
[M+Na-2H]-	224.92583	138.2
[M]+	203.95061	137.9
[M]-	203.95171	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe