Metabolite p-Cymen-8-en-3-ol

Name

p-Cymen-8-en-3-ol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 148.205
Monoisotopic: 148.088815006

Chemical Formula

C₁₀H₁₂O

InChI Key

IHWFPRKZRRGTTI-UHFFFAOYSA-N

InChI

InChI=1S/C10H12O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-6,11H,1H2,2-3H3

IUPAC Name

5-methyl-2-(prop-1-en-2-yl)phenol

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-2900000000-055e90e1a1a465c207c1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-46bbdb4cf773a1c002cf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4j-0900000000-f6fccd0846c1c109167c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002f-9300000000-0a5ed673b10c96429bda
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-9100000000-3ed9c2f94b39c5e9d131
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00pl-9400000000-50f9b5a0162f329f76b6

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	135.8843945	predicted	DarkChem Lite v0.1.0
[M-H]-	135.68402	predicted	DeepCCS 1.0 (2019)
[M+H]+	136.0958945	predicted	DarkChem Lite v0.1.0
[M+H]+	138.27718	predicted	DeepCCS 1.0 (2019)
[M+Na]+	135.8979945	predicted	DarkChem Lite v0.1.0
[M+Na]+	147.14455	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties