Metabolite 2,6-dichlorophenol

Name

2,6-dichlorophenol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Q7E9K52W7E

CAS number

Not Available

Weight

Average: 163.0
Monoisotopic: 161.9639201

Chemical Formula

C₆H₄Cl₂O

InChI Key

HOLHYSJJBXSLMV-UHFFFAOYSA-N

InChI

InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H

IUPAC Name

2,6-dichlorophenol

SMILES

OC1=C(Cl)C=CC=C1Cl

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0900000000-f9d24a0feca5be2f00ce
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0900000000-5c437f85afa24a8884a4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-1900000000-479ee09bdebb69b2a28b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0900000000-7d7aec0905935b34f415
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-9300000000-47013e70a54cb37f7a4a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9400000000-a7c25b8a9138b39c9697

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	125.73456	predicted	DeepCCS 1.0 (2019)
[M+H]+	128.2306	predicted	DeepCCS 1.0 (2019)
[M+Na]+	137.02985	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties