CID 5708133

2-[5-benzylidene-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]pentanedioic acid

Structural Information

Molecular Formula
C15H13NO5S2
SMILES
C1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)C(CCC(=O)O)C(=O)O
InChI
InChI=1S/C15H13NO5S2/c17-12(18)7-6-10(14(20)21)16-13(19)11(23-15(16)22)8-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,17,18)(H,20,21)/b11-8-
InChIKey
DTPSNZKCDHPUJR-FLIBITNWSA-N
Compound name
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.02353 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.03081 178.4
[M+Na]+ 374.01275 183.9
[M-H]- 350.01625 180.4
[M+NH4]+ 369.05735 190.6
[M+K]+ 389.98669 178.0
[M+H-H2O]+ 334.02079 172.5
[M+HCOO]- 396.02173 184.2
[M+CH3COO]- 410.03738 203.5
[M+Na-2H]- 371.99820 172.3
[M]+ 351.02298 179.0
[M]- 351.02408 179.0
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.