CID 518275

2,4,5-t isooctyl ester

Structural Information

Molecular Formula

C₁₆H₂₁Cl₃O₃

SMILES

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

InChI

InChI=1S/C16H21Cl3O3/c1-11(2)6-4-3-5-7-21-16(20)10-22-15-9-13(18)12(17)8-14(15)19/h8-9,11H,3-7,10H2,1-2H3

InChIKey

LRDPQMJVRJVAOH-UHFFFAOYSA-N

Compound name

6-methylheptyl 2-(2,4,5-trichlorophenoxy)acetate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 2
References: 397
Patents: 366.05563 Da
Monoisotopic Mass: 6.8
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]+	367.06291	179.4
[M+Na]+	389.04485	192.4
[M+NH4]+	384.08945	186.3
[M+K]+	405.01879	184.3
[M-H]-	365.04835	180.0
[M+Na-2H]-	387.03030	183.4
[M]+	366.05508	182.2
[M]-	366.05618	182.2

Literature stripe

literature stripe

Patent stripe

patents stripe