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
1
Annotation Hits

0
References

38
Patents

329.04886 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.05614 173.1
[M+Na]+ 352.03808 179.8
[M-H]- 328.04158 177.5
[M+NH4]+ 347.08268 188.2
[M+K]+ 368.01202 175.9
[M+H-H2O]+ 312.04612 167.8
[M+HCOO]- 374.04706 180.8
[M+CH3COO]- 388.06271 200.4
[M+Na-2H]- 350.02353 171.1
[M]+ 329.04831 176.7
[M]- 329.04941 176.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.