CID 135542195

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

Structural Information

Molecular Formula
C15H12N4O6S2
SMILES
CCOC(=O)CC1=CSC(=N1)/N=C\2/NC(=O)/C(=C\C3=CC=C(O3)[N+](=O)[O-])/S2
InChI
InChI=1S/C15H12N4O6S2/c1-2-24-12(20)5-8-7-26-14(16-8)18-15-17-13(21)10(27-15)6-9-3-4-11(25-9)19(22)23/h3-4,6-7H,2,5H2,1H3,(H,16,17,18,21)/b10-6+
InChIKey
VJGQQZSVRFCEPQ-UXBLZVDNSA-N
Compound name
ethyl 2-[2-[(Z)-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-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

408.01984 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.02712 195.0
[M+Na]+ 431.00906 201.8
[M-H]- 407.01256 204.6
[M+NH4]+ 426.05366 206.4
[M+K]+ 446.98300 194.5
[M+H-H2O]+ 391.01710 193.4
[M+HCOO]- 453.01804 210.0
[M+CH3COO]- 467.03369 209.8
[M+Na-2H]- 428.99451 193.7
[M]+ 408.01929 197.9
[M]- 408.02039 197.9
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.