Metabolite 1-(3-trifluoromethyl-phenyl)-propan-2-ol

Name

1-(3-trifluoromethyl-phenyl)-propan-2-ol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

T889FRK2V5

CAS number

Not Available

Weight

Average: 204.192
Monoisotopic: 204.076199463

Chemical Formula

C₁₀H₁₁F₃O

InChI Key

WNIKNSNYJWTSDT-UHFFFAOYSA-N

InChI

InChI=1S/C10H11F3O/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7,14H,5H2,1H3

IUPAC Name

1-[3-(trifluoromethyl)phenyl]propan-2-ol

SMILES

CC(O)CC1=CC(=CC=C1)C(F)(F)F

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0890000000-61d4320f460be7fcc0bb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zfr-0690000000-8eb2eac386e07bae5677
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-43fd945ed315fb52d880
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-85c0168d8719882e596c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1900000000-be2898b7144dc647cdc1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0aor-4910000000-e734c583cfddd1a0ad0b

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	142.66049	predicted	DeepCCS 1.0 (2019)
[M+H]+	145.01848	predicted	DeepCCS 1.0 (2019)
[M+Na]+	152.32773	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties