CID 522749

Methyl pentachloropropionate

Structural Information

Molecular Formula

C₄H₃Cl₅O₂

SMILES

COC(=O)C(C(Cl)(Cl)Cl)(Cl)Cl

InChI

InChI=1S/C4H3Cl5O2/c1-11-2(10)3(5,6)4(7,8)9/h1H3

InChIKey

YSCHNGJMUJYQJG-UHFFFAOYSA-N

Compound name

methyl 2,2,3,3,3-pentachloropropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 257.85757 Da
Monoisotopic Mass: 3.1
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]+	258.86485	147.6
[M+Na]+	280.84679	155.7
[M-H]-	256.85029	144.1
[M+NH4]+	275.89139	164.1
[M+K]+	296.82073	151.8
[M+H-H2O]+	240.85483	147.1
[M+HCOO]-	302.85577	142.7
[M+CH3COO]-	316.87142	192.4
[M+Na-2H]-	278.83224	150.1
[M]+	257.85702	147.5
[M]-	257.85812	147.5

Literature stripe

literature stripe

Patent stripe

patents stripe