CID 46691

Butyl ester of dichlorophenoxyacetic acid

Structural Information

Molecular Formula

C₁₂H₁₄Cl₂O₃

SMILES

CCCCOC(=O)C(OC1=CC=CC=C1)(Cl)Cl

InChI

InChI=1S/C12H14Cl2O3/c1-2-3-9-16-11(15)12(13,14)17-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

InChIKey

SIELAEDSLMYTRT-UHFFFAOYSA-N

Compound name

butyl 2,2-dichloro-2-phenoxyacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 46
Patents: 276.032 Da
Monoisotopic Mass: 4.3
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]+	277.039276	157.3
[M+Na]+	299.021218	165.2
[M-H]-	275.024724	160.2
[M+NH4]+	294.065823	174.8
[M+K]+	314.995158	160.8
[M+H-H2O]+	259.029260	152.9
[M+HCOO]-	321.030201	169.7
[M+CH3COO]-	335.045851	194.3
[M+Na-2H]-	297.006666	162.4
[M]+	276.03145142	164.0
[M]-	276.03254858	164.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe