Metabolite R-95913

Name

R-95913

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

1F19E6097Q

CAS number

Not Available

Weight

Average: 331.404
Monoisotopic: 331.10422772

Chemical Formula

C₁₈H₁₈FNO₂S

InChI Key

MPLQNQUWLWGOET-UHFFFAOYSA-N

InChI

InChI=1S/C18H18FNO2S/c19-14-4-2-1-3-13(14)17(18(22)11-5-6-11)20-8-7-15-12(10-20)9-16(21)23-15/h1-4,9,11,17,21H,5-8,10H2

IUPAC Name

1-cyclopropyl-2-(2-fluorophenyl)-2-{2-hydroxy-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-one

SMILES

OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-01po-7490000000-bf415aa1f14b99df7fad
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01q9-0009000000-6e6c523c6ef546f7a6ab
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0093000000-587121d5e36a4aeebf73
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01q9-2319000000-95ccb9109bcf64e8278e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02t9-2091000000-ef0049566fce20fa3b1a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udl-9321000000-bc99cea1f0265f0844ae
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001l-1390000000-e1c1f7e3507ec2895215

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	185.3074024	predicted	DarkChem Lite v0.1.0
[M-H]-	166.0897	predicted	DeepCCS 1.0 (2019)
[M+H]+	185.0453024	predicted	DarkChem Lite v0.1.0
[M+H]+	168.44771	predicted	DeepCCS 1.0 (2019)
[M+Na]+	184.4953024	predicted	DarkChem Lite v0.1.0
[M+Na]+	175.25038	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties