CID 473189

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

Structural Information

Molecular Formula
C21H21Cl2NO4S
SMILES
CC1=CC(=C(C=C1N2C(SC(C2=O)CC(=O)O)C3=CC(=C(C=C3)Cl)Cl)C(C)C)O
InChI
InChI=1S/C21H21Cl2NO4S/c1-10(2)13-8-16(11(3)6-17(13)25)24-20(28)18(9-19(26)27)29-21(24)12-4-5-14(22)15(23)7-12/h4-8,10,18,21,25H,9H2,1-3H3,(H,26,27)
InChIKey
PUZXTBWWCJGWSI-UHFFFAOYSA-N
Compound name
2-[2-(3,4-dichlorophenyl)-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

453.05682 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.06410 199.8
[M+Na]+ 476.04604 208.9
[M-H]- 452.04954 206.5
[M+NH4]+ 471.09064 210.6
[M+K]+ 492.01998 201.7
[M+H-H2O]+ 436.05408 194.7
[M+HCOO]- 498.05502 201.6
[M+CH3COO]- 512.07067 226.6
[M+Na-2H]- 474.03149 191.3
[M]+ 453.05627 206.0
[M]- 453.05737 206.0
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.