CID 5931292

462069-95-0

Structural Information

Molecular Formula
C22H19N3O4S
SMILES
CC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NN=C(S3)C)C4=CC=C(C=C4)OC)/O
InChI
InChI=1S/C22H19N3O4S/c1-12-4-6-15(7-5-12)19(26)17-18(14-8-10-16(29-3)11-9-14)25(21(28)20(17)27)22-24-23-13(2)30-22/h4-11,18,26H,1-3H3/b19-17+
InChIKey
ZVFQTRABQLHQNC-HTXNQAPBSA-N
Compound name
(4E)-4-[hydroxy-(4-methylphenyl)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

2
Patents

421.10962 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.11690 201.0
[M+Na]+ 444.09884 213.9
[M+NH4]+ 439.14344 206.2
[M+K]+ 460.07278 209.8
[M-H]- 420.10234 205.2
[M+Na-2H]- 442.08429 206.8
[M]+ 421.10907 204.3
[M]- 421.11017 204.3
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

patents stripe