CID 6454868

64375-47-9

Structural Information

Molecular Formula
C13H18N2O4S4
SMILES
CCN1C(=O)/C(=C\C=C\2/N(CCS2)CCCS(=O)(=O)O)/SC1=S
InChI
InChI=1S/C13H18N2O4S4/c1-2-15-12(16)10(22-13(15)20)4-5-11-14(7-8-21-11)6-3-9-23(17,18)19/h4-5H,2-3,6-9H2,1H3,(H,17,18,19)/b10-4+,11-5+
InChIKey
AXWHPZQBTSTJKV-ZVSIBQGLSA-N
Compound name
3-[(2E)-2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-thiazolidin-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.01495 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.02223 194.1
[M+Na]+ 417.00417 201.4
[M-H]- 393.00767 194.2
[M+NH4]+ 412.04877 205.9
[M+K]+ 432.97811 191.9
[M+H-H2O]+ 377.01221 190.4
[M+HCOO]- 439.01315 189.7
[M+CH3COO]- 453.02880 209.6
[M+Na-2H]- 414.98962 188.0
[M]+ 394.01440 191.9
[M]- 394.01550 191.9
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.