CID 2853956

Cbmicro_025330

Structural Information

Molecular Formula
C13H11NO4S
SMILES
C1=CC=C(C=C1)C=C2C(=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)
InChIKey
KLLIXJOPRCNDHC-UHFFFAOYSA-N
Compound name
3-(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]+ 278.048176 161.1
[M+Na]+ 300.030118 169.1
[M-H]- 276.033624 165.5
[M+NH4]+ 295.074723 177.4
[M+K]+ 316.004058 164.6
[M+H-H2O]+ 260.038160 154.7
[M+HCOO]- 322.039101 176.5
[M+CH3COO]- 336.054751 192.1
[M+Na-2H]- 298.015566 159.0
[M]+ 277.04035142 162.3
[M]- 277.04144858 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.