Metabolite 2-pyridylacetic acid

Name

2-pyridylacetic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

13Z7401TV3

CAS number

Not Available

Weight

Average: 137.136
Monoisotopic: 137.047678473

Chemical Formula

C₇H₇NO₂

InChI Key

BPSNETAIJADFTO-UHFFFAOYSA-N

InChI

InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)

IUPAC Name

2-(pyridin-2-yl)acetic acid

SMILES

OC(=O)CC1=CC=CC=N1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9200000000-6aa4b076ec42f988041e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dr-0900000000-6247bcf2b22c5524d361
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-7f78ddc5a4e984326639
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dl-7900000000-278788666b04e60e9ecf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-11ded2fd2945fbe14212
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0296-9000000000-5f15601227a019e1ac51
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gb9-9100000000-c648acd8ff1b52fcccf3

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	128.286612	predicted	DarkChem Lite v0.1.0
[M-H]-	117.94922	predicted	DeepCCS 1.0 (2019)
[M+H]+	128.502312	predicted	DarkChem Lite v0.1.0
[M+H]+	121.733284	predicted	DeepCCS 1.0 (2019)
[M+Na]+	128.119712	predicted	DarkChem Lite v0.1.0
[M+Na]+	130.40929	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties