CID 5910860

371213-95-5

Structural Information

Molecular Formula
C22H19N3O5S
SMILES
CC1=NN=C(S1)N2C(/C(=C(/C3=CC=C(C=C3)OC)\O)/C(=O)C2=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C22H19N3O5S/c1-12-23-24-22(31-12)25-18(13-4-8-15(29-2)9-5-13)17(20(27)21(25)28)19(26)14-6-10-16(30-3)11-7-14/h4-11,18,26H,1-3H3/b19-17+
InChIKey
XNMQMBMGZPIJFE-HTXNQAPBSA-N
Compound name
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.10455 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.11183 204.0
[M+Na]+ 460.09377 216.4
[M+NH4]+ 455.13837 208.6
[M+K]+ 476.06771 212.9
[M-H]- 436.09727 207.8
[M+Na-2H]- 458.07922 209.4
[M]+ 437.10400 207.0
[M]- 437.10510 207.0
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.