Metabolite 2-(2,6-dichlorophenoxy) propionic acid

Name

2-(2,6-dichlorophenoxy) propionic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

WC5DE0C9OD

CAS number

Not Available

Weight

Average: 235.06
Monoisotopic: 233.9850495

Chemical Formula

C₉H₈Cl₂O₃

InChI Key

JTSKVVDMNKQPAO-UHFFFAOYSA-N

InChI

InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-6(10)3-2-4-7(8)11/h2-5H,1H3,(H,12,13)

IUPAC Name

2-(2,6-dichlorophenoxy)propanoic acid

SMILES

CC(OC1=C(Cl)C=CC=C1Cl)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0900000000-d7ad85c3c5ea9f450444
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-8090000000-dc56f0c07cb0cb241429
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01p9-0910000000-66c6ab06b974e0c82556
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9200000000-32bc2dfc1682471a61bf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0900000000-d6f03e3b94c2f9b08667
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01q9-9500000000-5fea3af031441f9fb450

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	135.72334	predicted	DeepCCS 1.0 (2019)
[M+H]+	139.5507	predicted	DeepCCS 1.0 (2019)
[M+Na]+	148.74611	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties