Metabolite A771726

Name

A771726

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 270.2073
Monoisotopic: 270.061612157

Chemical Formula

C₁₂H₉F₃N₂O₂

InChI Key

UTNUDOFZCWSZMS-JXMROGBWSA-N

InChI

InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7+

IUPAC Name

(2E)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide

SMILES

C\C(O)=C(\C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0gvo-7890000000-0d415372c1d272f8e742
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9100000000-2a60cc190de61052600c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-5090000000-234a7b4755738cefe042
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-96b31ed1fcc72ae700a5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-1900000000-f0a06b6314701f5201f4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kf-9210000000-0f3745960114418f4083
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-5900000000-c6f7e506c6a2813d650c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	166.244469	predicted	DarkChem Lite v0.1.0
[M-H]-	160.84836	predicted	DeepCCS 1.0 (2019)
[M+H]+	166.397669	predicted	DarkChem Lite v0.1.0
[M+H]+	163.20638	predicted	DeepCCS 1.0 (2019)
[M+Na]+	165.713469	predicted	DarkChem Lite v0.1.0
[M+Na]+	170.11671	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties