CID 5733484

432007-35-7

Structural Information

Molecular Formula
C22H18N4O6S
SMILES
CCOC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NN=C(S3)C)C4=CC=C(C=C4)[N+](=O)[O-])/O
InChI
InChI=1S/C22H18N4O6S/c1-3-32-16-10-6-14(7-11-16)19(27)17-18(13-4-8-15(9-5-13)26(30)31)25(21(29)20(17)28)22-24-23-12(2)33-22/h4-11,18,27H,3H2,1-2H3/b19-17+
InChIKey
YKXGURXKEZTHIG-HTXNQAPBSA-N
Compound name
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.0947 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.10198 206.0
[M+Na]+ 489.08392 217.8
[M+NH4]+ 484.12852 209.7
[M+K]+ 505.05786 217.5
[M-H]- 465.08742 210.5
[M+Na-2H]- 487.06937 211.0
[M]+ 466.09415 208.9
[M]- 466.09525 208.9
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.