CID 89442

3-thiazolidineacetic acid, 5-[(3-ethyl-2-thiazolidinylidene)ethylidene]-4-oxo-2-thioxo-

Structural Information

Molecular Formula
C12H14N2O3S3
SMILES
CCN1CCSC1=CC=C2C(=O)N(C(=S)S2)CC(=O)O
InChI
InChI=1S/C12H14N2O3S3/c1-2-13-5-6-19-9(13)4-3-8-11(17)14(7-10(15)16)12(18)20-8/h3-4H,2,5-7H2,1H3,(H,15,16)
InChIKey
QGVPJCPOTBNOCZ-UHFFFAOYSA-N
Compound name
2-[5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

42
Patents

330.01666 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.02394 175.5
[M+Na]+ 353.00588 183.4
[M-H]- 329.00938 177.4
[M+NH4]+ 348.05048 190.6
[M+K]+ 368.97982 176.4
[M+H-H2O]+ 313.01392 171.2
[M+HCOO]- 375.01486 176.9
[M+CH3COO]- 389.03051 200.4
[M+Na-2H]- 350.99133 166.9
[M]+ 330.01611 174.3
[M]- 330.01721 174.3
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

patents stripe