CID 3051819

2-((4-chlorophenyl)imino)-3-(2-(3,4-dimethoxyphenyl)ethyl)-4-oxo-5-thiazolidineacetic acid

Structural Information

Molecular Formula
C21H21ClN2O5S
SMILES
COC1=C(C=C(C=C1)CCN2C(=O)C(SC2=NC3=CC=C(C=C3)Cl)CC(=O)O)OC
InChI
InChI=1S/C21H21ClN2O5S/c1-28-16-8-3-13(11-17(16)29-2)9-10-24-20(27)18(12-19(25)26)30-21(24)23-15-6-4-14(22)5-7-15/h3-8,11,18H,9-10,12H2,1-2H3,(H,25,26)
InChIKey
LWHFINXDOJZPIV-UHFFFAOYSA-N
Compound name
2-[2-(4-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.08597 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.09325 203.9
[M+Na]+ 471.07519 211.5
[M-H]- 447.07869 212.9
[M+NH4]+ 466.11979 214.6
[M+K]+ 487.04913 205.8
[M+H-H2O]+ 431.08323 195.9
[M+HCOO]- 493.08417 215.9
[M+CH3COO]- 507.09982 229.6
[M+Na-2H]- 469.06064 199.5
[M]+ 448.08542 211.9
[M]- 448.08652 211.9
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.