CID 135542198

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

Structural Information

Molecular Formula
C17H13N5O7S2
SMILES
CCOC(=O)CC1=CSC(=N1)/N=C\2/NC(=O)/C(=C\C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])/S2
InChI
InChI=1S/C17H13N5O7S2/c1-2-29-14(23)6-10-8-30-16(18-10)20-17-19-15(24)13(31-17)5-9-3-4-11(21(25)26)7-12(9)22(27)28/h3-5,7-8H,2,6H2,1H3,(H,18,19,20,24)/b13-5+
InChIKey
WIYXDRUNQCBDGS-WLRTZDKTSA-N
Compound name
ethyl 2-[2-[(Z)-[(5E)-5-[(2,4-dinitrophenyl)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

463.02563 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.03291 207.8
[M+Na]+ 486.01485 209.5
[M-H]- 462.01835 214.7
[M+NH4]+ 481.05945 214.0
[M+K]+ 501.98879 195.8
[M+H-H2O]+ 446.02289 207.7
[M+HCOO]- 508.02383 219.8
[M+CH3COO]- 522.03948 215.3
[M+Na-2H]- 484.00030 209.6
[M]+ 463.02508 203.8
[M]- 463.02618 203.8
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.