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 202.9
[M+Na]+ 460.09377 212.0
[M-H]- 436.09727 212.6
[M+NH4]+ 455.13837 211.9
[M+K]+ 476.06771 206.6
[M+H-H2O]+ 420.10181 194.4
[M+HCOO]- 482.10275 216.3
[M+CH3COO]- 496.11840 224.5
[M+Na-2H]- 458.07922 195.8
[M]+ 437.10400 207.8
[M]- 437.10510 207.8
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.