CID 3033226

Adrafinil

Structural Information

Molecular Formula

C₁₅H₁₅NO₃S

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)NO

InChI

InChI=1S/C15H15NO3S/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,18H,11H2,(H,16,17)

InChIKey

CGNMLOKEMNBUAI-UHFFFAOYSA-N

Compound name

2-benzhydrylsulfinyl-N-hydroxyacetamide

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 42
References: 3670
Patents: 289.07727 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	290.08455	164.6
[M+Na]+	312.06649	169.0
[M-H]-	288.06999	169.4
[M+NH4]+	307.11109	178.7
[M+K]+	328.04043	165.0
[M+H-H2O]+	272.07453	156.9
[M+HCOO]-	334.07547	180.9
[M+CH3COO]-	348.09112	197.7
[M+Na-2H]-	310.05194	166.1
[M]+	289.07672	164.6
[M]-	289.07782	164.6

Literature stripe

literature stripe

Patent stripe

patents stripe