CID 270960

Modafinil carboxylate sulfone

Structural Information

Molecular Formula

C₁₅H₁₄O₄S

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)(=O)CC(=O)O

InChI

InChI=1S/C15H14O4S/c16-14(17)11-20(18,19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)

InChIKey

XTXZDQKYJIHOMB-UHFFFAOYSA-N

Compound name

2-benzhydrylsulfonylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 290.06128 Da
Monoisotopic Mass: 2.4
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]+	291.06856	163.9
[M+Na]+	313.05050	170.0
[M-H]-	289.05400	169.1
[M+NH4]+	308.09510	178.3
[M+K]+	329.02444	166.0
[M+H-H2O]+	273.05854	156.9
[M+HCOO]-	335.05948	179.1
[M+CH3COO]-	349.07513	194.1
[M+Na-2H]-	311.03595	166.9
[M]+	290.06073	165.6
[M]-	290.06183	165.6

Literature stripe

literature stripe

Patent stripe

patents stripe