CID 7160

2,4,5-t isopropyl ester

Structural Information

Molecular Formula

C₁₁H₁₁Cl₃O₃

SMILES

CC(C)OC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl

InChI

InChI=1S/C11H11Cl3O3/c1-6(2)17-11(15)5-16-10-4-8(13)7(12)3-9(10)14/h3-4,6H,5H2,1-2H3

InChIKey

SXHQLHGHMREHMX-UHFFFAOYSA-N

Compound name

propan-2-yl 2-(2,4,5-trichlorophenoxy)acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 546
Patents: 295.9774 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]+	296.98468	154.6
[M+Na]+	318.96662	164.7
[M-H]-	294.97012	157.2
[M+NH4]+	314.01122	171.9
[M+K]+	334.94056	160.0
[M+H-H2O]+	278.97466	151.7
[M+HCOO]-	340.97560	162.6
[M+CH3COO]-	354.99125	200.5
[M+Na-2H]-	316.95207	155.5
[M]+	295.97685	161.9
[M]-	295.97795	161.9

Literature stripe

literature stripe

Patent stripe

patents stripe