CID 7206

2,4-d n-butyl ester

Structural Information

Molecular Formula

C₁₂H₁₄Cl₂O₃

SMILES

CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl

InChI

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

InChIKey

UQMRAFJOBWOFNS-UHFFFAOYSA-N

Compound name

butyl 2-(2,4-dichlorophenoxy)acetate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 39
References: 19060
Patents: 276.032 Da
Monoisotopic Mass: 4.4
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]+	277.03928	155.8
[M+Na]+	299.02122	165.0
[M-H]-	275.02472	158.9
[M+NH4]+	294.06582	173.8
[M+K]+	314.99516	160.4
[M+H-H2O]+	259.02926	151.4
[M+HCOO]-	321.03020	169.7
[M+CH3COO]-	335.04585	196.3
[M+Na-2H]-	297.00667	158.8
[M]+	276.03145	163.6
[M]-	276.03255	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe