Metabolite modafinil acid

Name

modafinil acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

54N37HN7N4

CAS number

Not Available

Weight

Average: 274.335
Monoisotopic: 274.066365004

Chemical Formula

C₁₅H₁₄O₃S

InChI Key

QARQPIWTMBRJFX-UHFFFAOYSA-N

InChI

InChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)

IUPAC Name

2-diphenylmethanesulfinylacetic acid

SMILES

OC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-014i-1900000000-cc99ef58ccdc83aa8bdc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-7af9b1876268c05ca9e7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-9060000000-8d89e06aba633b9a8dd8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-1d104dabb2e3ab9161de
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-9030000000-a8357c1e4a55a52ce91c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-2900000000-d7293a0ce9099a002731
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-9100000000-b74c7cc4b33355c18e3e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	168.9101057	predicted	DarkChem Lite v0.1.0
[M-H]-	155.7602	predicted	DeepCCS 1.0 (2019)
[M+H]+	169.7986057	predicted	DarkChem Lite v0.1.0
[M+H]+	158.11818	predicted	DeepCCS 1.0 (2019)
[M+Na]+	168.9399057	predicted	DarkChem Lite v0.1.0
[M+Na]+	164.21132	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties