CID 5341106

3-[2,4-dioxo-5-(phenylmethylene)-1,3-thiazolidin-3-yl]propanoic acid

Structural Information

Molecular Formula
C13H11NO4S
SMILES
C1=CC=C(C=C1)/C=C\2/C(=O)N(C(=O)S2)CCC(=O)O
InChI
InChI=1S/C13H11NO4S/c15-11(16)6-7-14-12(17)10(19-13(14)18)8-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,16)/b10-8-
InChIKey
KLLIXJOPRCNDHC-NTMALXAHSA-N
Compound name
3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.0409 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.04818 161.1
[M+Na]+ 300.03012 169.1
[M-H]- 276.03362 165.5
[M+NH4]+ 295.07472 177.4
[M+K]+ 316.00406 164.6
[M+H-H2O]+ 260.03816 154.7
[M+HCOO]- 322.03910 176.5
[M+CH3COO]- 336.05475 192.1
[M+Na-2H]- 298.01557 159.0
[M]+ 277.04035 162.3
[M]- 277.04145 162.3
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.