Metabolite 1-(3-trifluoromethyl-phenyl)-propan-1,2-diol

Name

1-(3-trifluoromethyl-phenyl)-propan-1,2-diol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 220.191
Monoisotopic: 220.071114083

Chemical Formula

C₁₀H₁₁F₃O₂

InChI Key

ISBSOFZWSJBJSW-UHFFFAOYSA-N

InChI

InChI=1S/C10H11F3O2/c1-6(14)9(15)7-3-2-4-8(5-7)10(11,12)13/h2-6,9,14-15H,1H3

IUPAC Name

1-[3-(trifluoromethyl)phenyl]propane-1,2-diol

SMILES

CC(O)C(O)C1=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	splash10-0zg0-0950000000-616f340fb4e86681a5b5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0790000000-7c00c7e5e11cadbd83be
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4j-0920000000-23980d6337788875b5c1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0910000000-09bee9eba94973251cd7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0apj-2910000000-ffe764edfc210f32d321
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2900000000-c6d2bbf4be0aeae79c53

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	147.20082	predicted	DeepCCS 1.0 (2019)
[M+H]+	149.55884	predicted	DeepCCS 1.0 (2019)
[M+Na]+	155.85796	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties