CID 473185

2-[2-(2-chlorophenyl)-3-(4-hydroxy-5-isopropyl-2-methyl-phenyl)-4-oxo-thiazolidin-5-yl]acetic acid

Structural Information

Molecular Formula
C21H22ClNO4S
SMILES
CC1=CC(=C(C=C1N2C(SC(C2=O)CC(=O)O)C3=CC=CC=C3Cl)C(C)C)O
InChI
InChI=1S/C21H22ClNO4S/c1-11(2)14-9-16(12(3)8-17(14)24)23-20(27)18(10-19(25)26)28-21(23)13-6-4-5-7-15(13)22/h4-9,11,18,21,24H,10H2,1-3H3,(H,25,26)
InChIKey
SRMADLCASUBAQW-UHFFFAOYSA-N
Compound name
2-[2-(2-chlorophenyl)-3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.0958 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.10308 195.9
[M+Na]+ 442.08502 204.0
[M-H]- 418.08852 202.7
[M+NH4]+ 437.12962 207.2
[M+K]+ 458.05896 197.4
[M+H-H2O]+ 402.09306 189.7
[M+HCOO]- 464.09400 202.5
[M+CH3COO]- 478.10965 221.4
[M+Na-2H]- 440.07047 188.3
[M]+ 419.09525 200.4
[M]- 419.09635 200.4
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.