CID 135542192

4-thiazoleacetic acid, 2-[[(2z)-5-ethyl-4-oxo-2-thiazolidinylidene]amino]-, ethyl ester

Structural Information

Molecular Formula
C12H15N3O3S2
SMILES
CCC1C(=O)N/C(=N/C2=NC(=CS2)CC(=O)OCC)/S1
InChI
InChI=1S/C12H15N3O3S2/c1-3-8-10(17)14-12(20-8)15-11-13-7(6-19-11)5-9(16)18-4-2/h6,8H,3-5H2,1-2H3,(H,13,14,15,17)
InChIKey
KIOAUTIPISFIPO-UHFFFAOYSA-N
Compound name
ethyl 2-[2-[(Z)-(5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-1,3-thiazol-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.05548 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.06276 171.0
[M+Na]+ 336.04470 179.2
[M-H]- 312.04820 175.5
[M+NH4]+ 331.08930 187.4
[M+K]+ 352.01864 175.1
[M+H-H2O]+ 296.05274 164.7
[M+HCOO]- 358.05368 182.9
[M+CH3COO]- 372.06933 201.9
[M+Na-2H]- 334.03015 166.3
[M]+ 313.05493 174.7
[M]- 313.05603 174.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.