CID 3566446

40665-94-9

Structural Information

Molecular Formula

C₁₁H₁₄ClO₅P

SMILES

COP(=O)(CC(=O)COC1=CC(=CC=C1)Cl)OC

InChI

InChI=1S/C11H14ClO5P/c1-15-18(14,16-2)8-10(13)7-17-11-5-3-4-9(12)6-11/h3-6H,7-8H2,1-2H3

InChIKey

ZNPUZMPUXAFKQZ-UHFFFAOYSA-N

Compound name

1-(3-chlorophenoxy)-3-dimethoxyphosphorylpropan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 97
Patents: 292.02673 Da
Monoisotopic Mass: 1.6
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]+	293.034006	159.5
[M+Na]+	315.015948	167.7
[M-H]-	291.019454	162.3
[M+NH4]+	310.060553	176.5
[M+K]+	330.989888	165.7
[M+H-H2O]+	275.023990	152.1
[M+HCOO]-	337.024931	183.1
[M+CH3COO]-	351.040581	198.8
[M+Na-2H]-	313.001396	162.1
[M]+	292.02618142	168.8
[M]-	292.02727858	168.8

Literature stripe

literature stripe

Patent stripe

patents stripe