CID 135542193

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

Structural Information

Molecular Formula
C17H14N4O5S2
SMILES
CCOC(=O)CC1=CSC(=N1)/N=C\2/NC(=O)/C(=C\C3=CC=C(C=C3)[N+](=O)[O-])/S2
InChI
InChI=1S/C17H14N4O5S2/c1-2-26-14(22)8-11-9-27-16(18-11)20-17-19-15(23)13(28-17)7-10-3-5-12(6-4-10)21(24)25/h3-7,9H,2,8H2,1H3,(H,18,19,20,23)/b13-7+
InChIKey
RZFVIQFEMVJNFN-NTUHNPAUSA-N
Compound name
ethyl 2-[2-[(Z)-[(5E)-5-[(4-nitrophenyl)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

418.04056 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.04784 196.5
[M+Na]+ 441.02978 201.6
[M-H]- 417.03328 203.9
[M+NH4]+ 436.07438 206.7
[M+K]+ 457.00372 191.6
[M+H-H2O]+ 401.03782 193.1
[M+HCOO]- 463.03876 209.0
[M+CH3COO]- 477.05441 213.1
[M+Na-2H]- 439.01523 195.0
[M]+ 418.04001 196.0
[M]- 418.04111 196.0
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.