CID 1541701

3-(5-(4-chlorobenzylidene)-2,4-dioxothiazolidin-3-yl)propanoic acid

Structural Information

Molecular Formula
C13H10ClNO4S
SMILES
C1=CC(=CC=C1/C=C/2\C(=O)N(C(=O)S2)CCC(=O)O)Cl
InChI
InChI=1S/C13H10ClNO4S/c14-9-3-1-8(2-4-9)7-10-12(18)15(13(19)20-10)6-5-11(16)17/h1-4,7H,5-6H2,(H,16,17)/b10-7+
InChIKey
DBTWXHSPFJCYJS-JXMROGBWSA-N
Compound name
3-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.0019 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.00918 166.8
[M+Na]+ 333.99112 176.2
[M-H]- 309.99462 171.6
[M+NH4]+ 329.03572 182.9
[M+K]+ 349.96506 170.1
[M+H-H2O]+ 293.99916 161.4
[M+HCOO]- 356.00010 177.5
[M+CH3COO]- 370.01575 197.1
[M+Na-2H]- 331.97657 163.6
[M]+ 311.00135 170.3
[M]- 311.00245 170.3
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.