CID 21058

2,4,5-t isobutyl ester

Structural Information

Molecular Formula

C₁₂H₁₃Cl₃O₃

SMILES

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

InChI

InChI=1S/C12H13Cl3O3/c1-7(2)5-18-12(16)6-17-11-4-9(14)8(13)3-10(11)15/h3-4,7H,5-6H2,1-2H3

InChIKey

KIIVFWSIMRWBKW-UHFFFAOYSA-N

Compound name

2-methylpropyl 2-(2,4,5-trichlorophenoxy)acetate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 514
Patents: 309.99304 Da
Monoisotopic Mass: 5.0
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]+	311.00032	159.2
[M+Na]+	332.98226	168.9
[M-H]-	308.98576	161.7
[M+NH4]+	328.02686	176.0
[M+K]+	348.95620	164.0
[M+H-H2O]+	292.99030	156.1
[M+HCOO]-	354.99124	166.9
[M+CH3COO]-	369.00689	203.3
[M+Na-2H]-	330.96771	159.6
[M]+	309.99249	166.9
[M]-	309.99359	166.9

Literature stripe

literature stripe

Patent stripe

patents stripe