CID 7173

2,4-d isopropyl ester

Structural Information

Molecular Formula

C₁₁H₁₂Cl₂O₃

SMILES

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

InChI

InChI=1S/C11H12Cl2O3/c1-7(2)16-11(14)6-15-10-4-3-8(12)5-9(10)13/h3-5,7H,6H2,1-2H3

InChIKey

WHOKDONDRZNCBC-UHFFFAOYSA-N

Compound name

propan-2-yl 2-(2,4-dichlorophenoxy)acetate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 0
References: 2273
Patents: 262.01636 Da
Monoisotopic Mass: 3.9
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]+	263.023636	150.4
[M+Na]+	285.005578	159.8
[M-H]-	261.009084	153.8
[M+NH4]+	280.050183	168.9
[M+K]+	300.979518	155.9
[M+H-H2O]+	245.013620	146.5
[M+HCOO]-	307.014561	163.8
[M+CH3COO]-	321.030211	194.2
[M+Na-2H]-	282.991026	152.8
[M]+	262.01581142	157.3
[M]-	262.01690858	157.3

Literature stripe

literature stripe

Patent stripe

patents stripe