CID 68834

Timofibrate

Structural Information

Molecular Formula

C₁₄H₁₆ClNO₄S

SMILES

CC(C)(C(=O)N1CSCC1C(=O)O)OC2=CC=C(C=C2)Cl

InChI

InChI=1S/C14H16ClNO4S/c1-14(2,20-10-5-3-9(15)4-6-10)13(19)16-8-21-7-11(16)12(17)18/h3-6,11H,7-8H2,1-2H3,(H,17,18)

InChIKey

QSNOWCXXECLALL-UHFFFAOYSA-N

Compound name

3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 38
Patents: 329.04886 Da
Monoisotopic Mass: 2.8
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]+	330.056136	173.1
[M+Na]+	352.038078	179.8
[M-H]-	328.041584	177.5
[M+NH4]+	347.082683	188.2
[M+K]+	368.012018	175.9
[M+H-H2O]+	312.046120	167.8
[M+HCOO]-	374.047061	180.8
[M+CH3COO]-	388.062711	200.4
[M+Na-2H]-	350.023526	171.1
[M]+	329.04831142	176.7
[M]-	329.04940858	176.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe