Metabolite Thymoquinol

Name

Thymoquinol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

1C2ICM1R8V

CAS number

Not Available

Weight

Average: 166.22
Monoisotopic: 166.099379691

Chemical Formula

C₁₀H₁₄O₂

InChI Key

OQIOHYHRGZNZCW-UHFFFAOYSA-N

InChI

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

IUPAC Name

2-methyl-5-(propan-2-yl)benzene-1,4-diol

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-fe968c99a1e2887da69d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-f0fa90699b4977be866e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1900000000-90f599288d05d8661e49
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aba-2900000000-de2c9e34714b8fcf2a40
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kf-9200000000-4254806cdb1f291c6200
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-066s-8900000000-1da4dc5dc0de59b085da

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	141.9143885	predicted	DarkChem Lite v0.1.0
[M-H]-	141.8502885	predicted	DarkChem Lite v0.1.0
[M-H]-	137.91527	predicted	DeepCCS 1.0 (2019)
[M+H]+	144.9785885	predicted	DarkChem Lite v0.1.0
[M+H]+	143.0467885	predicted	DarkChem Lite v0.1.0
[M+H]+	141.70653	predicted	DeepCCS 1.0 (2019)
[M+Na]+	142.6211885	predicted	DarkChem Lite v0.1.0
[M+Na]+	142.5450885	predicted	DarkChem Lite v0.1.0
[M+Na]+	151.07161	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties