Metabolite 5-hydroxybendazac

Name

5-hydroxybendazac

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 298.298
Monoisotopic: 298.095356939

Chemical Formula

C₁₆H₁₄N₂O₄

InChI Key

RBHGJSQCPLSKMB-UHFFFAOYSA-N

InChI

InChI=1S/C16H14N2O4/c19-12-6-7-14-13(8-12)16(22-10-15(20)21)17-18(14)9-11-4-2-1-3-5-11/h1-8,19H,9-10H2,(H,20,21)

IUPAC Name

2-[(1-benzyl-5-hydroxy-1H-indazol-3-yl)oxy]acetic acid

SMILES

OC(=O)COC1=NN(CC2=CC=CC=C2)C2=C1C=C(O)C=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-4090000000-063ccb93aa859f8a5d06
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-f079c3d988e1cf2fe237
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0005-6190000000-f406cff03cd7d6402e2e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fft-0090000000-4db724633563fc5e8a00
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-5f2483d1d025fee7191a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6t-1940000000-18c7ef1e4fe1d6aa95c6

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	179.2340948	predicted	DarkChem Lite v0.1.0
[M-H]-	163.91884	predicted	DeepCCS 1.0 (2019)
[M+H]+	179.9532948	predicted	DarkChem Lite v0.1.0
[M+H]+	166.27684	predicted	DeepCCS 1.0 (2019)
[M+Na]+	179.5383948	predicted	DarkChem Lite v0.1.0
[M+Na]+	172.37	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties