Metabolite 1,2-dihydroxypropylbenzene

Name

1,2-dihydroxypropylbenzene

Description

Not Available

Structure

Similar Structures

Synonyms

(1R,2S)-1-Phenyl-1,2-propanediol

UNII

Not Available

CAS number

40421-52-1

Weight

Average: 152.193
Monoisotopic: 152.083729626

Chemical Formula

C₉H₁₂O₂

InChI Key

MZQZXSHFWDHNOW-CBAPKCEASA-N

InChI

InChI=1S/C9H12O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9-11H,1H3/t7-,9-/m0/s1

IUPAC Name

(1R,2S)-1-phenylpropane-1,2-diol

SMILES

C[C@H](O)[C@H](O)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014l-5900000000-c227d16c43b05afd69e0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-015c-3900000000-da335ebdea4ed616a7fe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00or-9600000000-119118f4c6c407459971
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00mk-9600000000-7d50203495ae91293a1d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gdi-9200000000-e1da252c81cd34fbc92f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0aor-9400000000-e4875728b6eade8b2358

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	134.3387987	predicted	DarkChem Lite v0.1.0
[M-H]-	134.2506987	predicted	DarkChem Lite v0.1.0
[M-H]-	134.71724	predicted	DeepCCS 1.0 (2019)
[M+H]+	135.3730987	predicted	DarkChem Lite v0.1.0
[M+H]+	133.8741987	predicted	DarkChem Lite v0.1.0
[M+H]+	137.11281	predicted	DeepCCS 1.0 (2019)
[M+Na]+	134.5703987	predicted	DarkChem Lite v0.1.0
[M+Na]+	134.0852987	predicted	DarkChem Lite v0.1.0
[M+Na]+	143.17686	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties