Metabolite Trihydroxybenzylhydrazine

Name

Trihydroxybenzylhydrazine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

D387W7W5XW

CAS number

Not Available

Weight

Average: 170.168
Monoisotopic: 170.06914219

Chemical Formula

C₇H₁₀N₂O₃

InChI Key

BARUGVIPWPSKOJ-UHFFFAOYSA-N

InChI

InChI=1S/C7H10N2O3/c8-9-3-4-1-2-5(10)7(12)6(4)11/h1-2,9-12H,3,8H2

IUPAC Name

4-(hydrazinylmethyl)benzene-1,2,3-triol

SMILES

NNCC1=C(O)C(O)=C(O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-57e8a7ddd735197ca4e9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014r-0900000000-b56119cbe50c38a46165
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000j-8900000000-ee96d89a345722265e23
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0079-1900000000-01437ae0bd99dc8ae377
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fe0-9500000000-8b8e05dc4304d84a80cd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9500000000-aaec5f04e380759ed32b

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	140.6985311	predicted	DarkChem Lite v0.1.0
[M-H]-	132.49559	predicted	DeepCCS 1.0 (2019)
[M+H]+	141.2135311	predicted	DarkChem Lite v0.1.0
[M+H]+	136.32207	predicted	DeepCCS 1.0 (2019)
[M+Na]+	141.1195311	predicted	DarkChem Lite v0.1.0
[M+Na]+	145.71416	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties