CID 7161

93-79-8

Structural Information

Molecular Formula

C₁₂H₁₃Cl₃O₃

SMILES

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

InChI

InChI=1S/C12H13Cl3O3/c1-2-3-4-17-12(16)7-18-11-6-9(14)8(13)5-10(11)15/h5-6H,2-4,7H2,1H3

InChIKey

FNEXNZUHBCBQTI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 528
Patents: 309.99304 Da
Monoisotopic Mass: 4.9
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]+	311.00032	162.0
[M+Na]+	332.98226	176.1
[M+NH4]+	328.02686	169.7
[M+K]+	348.95620	168.2
[M-H]-	308.98576	162.9
[M+Na-2H]-	330.96771	167.3
[M]+	309.99249	165.1
[M]-	309.99359	165.1

Literature stripe

literature stripe

Patent stripe

patents stripe