CID 717354

2-(4-morpholinyl)-5-(4-nitrobenzylidene)-1,3-thiazol-4(5h)-one

Structural Information

Molecular Formula
C14H13N3O4S
SMILES
C1COCCN1C2=NC(=O)/C(=C\C3=CC=C(C=C3)[N+](=O)[O-])/S2
InChI
InChI=1S/C14H13N3O4S/c18-13-12(9-10-1-3-11(4-2-10)17(19)20)22-14(15-13)16-5-7-21-8-6-16/h1-4,9H,5-8H2/b12-9+
InChIKey
PATZYQRIEFIBTD-FMIVXFBMSA-N
Compound name
(5E)-2-morpholin-4-yl-5-[(4-nitrophenyl)methylidene]-1,3-thiazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.06268 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.06996 167.6
[M+Na]+ 342.05190 179.7
[M+NH4]+ 337.09650 174.4
[M+K]+ 358.02584 176.6
[M-H]- 318.05540 173.6
[M+Na-2H]- 340.03735 173.1
[M]+ 319.06213 171.1
[M]- 319.06323 171.1
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

No patent data available for this compound.