Metabolite p-Cymene-2,3-diol

Name

p-Cymene-2,3-diol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

93XFQ715UL

CAS number

Not Available

Weight

Average: 166.22
Monoisotopic: 166.099379691

Chemical Formula

C₁₀H₁₄O₂

InChI Key

LYUBXLHGANLIMX-UHFFFAOYSA-N

InChI

InChI=1S/C10H14O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4-6,11-12H,1-3H3

IUPAC Name

3-methyl-6-(propan-2-yl)benzene-1,2-diol

SMILES

CC(C)C1=CC=C(C)C(O)=C1O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-13d2554ee14a21e3a438
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-650daf8d2657646c925c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0aos-0900000000-823103149811bbc1af70
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2900000000-ca205fd13dd5f9b1f578
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0673-9700000000-5b2cbb4450a2fc977f9c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aor-9600000000-a471c5ac32477b67a68a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	141.8439885	predicted	DarkChem Lite v0.1.0
[M-H]-	140.8070885	predicted	DarkChem Lite v0.1.0
[M-H]-	139.21461	predicted	DeepCCS 1.0 (2019)
[M+H]+	142.0060885	predicted	DarkChem Lite v0.1.0
[M+H]+	141.8891885	predicted	DarkChem Lite v0.1.0
[M+H]+	142.44353	predicted	DeepCCS 1.0 (2019)
[M+Na]+	141.9675885	predicted	DarkChem Lite v0.1.0
[M+Na]+	140.9803885	predicted	DarkChem Lite v0.1.0
[M+Na]+	151.39027	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties