CID 53149

Chloracetophon

Structural Information

Molecular Formula

C₆H₉Cl₄O₅P

SMILES

COP(=O)(C(C(Cl)(Cl)Cl)OC(=O)CCl)OC

InChI

InChI=1S/C6H9Cl4O5P/c1-13-16(12,14-2)5(6(8,9)10)15-4(11)3-7/h5H,3H2,1-2H3

InChIKey

AHAAWQBSARNIMQ-UHFFFAOYSA-N

Compound name

(2,2,2-trichloro-1-dimethoxyphosphorylethyl) 2-chloroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 2
Patents: 331.89417 Da
Monoisotopic Mass: 2.0
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]+	332.90145	154.6
[M+Na]+	354.88339	163.4
[M-H]-	330.88689	153.1
[M+NH4]+	349.92799	170.7
[M+K]+	370.85733	160.3
[M+H-H2O]+	314.89143	152.4
[M+HCOO]-	376.89237	160.4
[M+CH3COO]-	390.90802	202.5
[M+Na-2H]-	352.86884	156.4
[M]+	331.89362	162.6
[M]-	331.89472	162.6

Literature stripe

literature stripe

Patent stripe

patents stripe