CID 11970892

85050-07-3

Structural Information

Molecular Formula
C12H12N2O3S2
SMILES
CCN1C=CC(=C2C(=O)N(C(=S)S2)CC(=O)O)C=C1
InChI
InChI=1S/C12H12N2O3S2/c1-2-13-5-3-8(4-6-13)10-11(17)14(7-9(15)16)12(18)19-10/h3-6H,2,7H2,1H3,(H,15,16)
InChIKey
GKZMVXBZRHTLAE-UHFFFAOYSA-N
Compound name
2-[5-(1-ethyl-4-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

296.02893 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.036206 164.8
[M+Na]+ 319.018148 173.3
[M-H]- 295.021654 167.5
[M+NH4]+ 314.062753 179.5
[M+K]+ 334.992088 167.1
[M+H-H2O]+ 279.026190 158.8
[M+HCOO]- 341.027131 172.0
[M+CH3COO]- 355.042781 196.0
[M+Na-2H]- 317.003596 159.7
[M]+ 296.02838142 164.8
[M]- 296.02947858 164.8
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