CID 5964565

371139-87-6

Structural Information

Molecular Formula
C22H19N3O3S
SMILES
CC1=CC=C(C=C1)C2/C(=C(/C3=CC=C(C=C3)C)\O)/C(=O)C(=O)N2C4=NN=C(S4)C
InChI
InChI=1S/C22H19N3O3S/c1-12-4-8-15(9-5-12)18-17(19(26)16-10-6-13(2)7-11-16)20(27)21(28)25(18)22-24-23-14(3)29-22/h4-11,18,26H,1-3H3/b19-17+
InChIKey
RLSQGEHVIBRCTE-HTXNQAPBSA-N
Compound name
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-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

405.11472 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.12200 197.7
[M+Na]+ 428.10394 207.7
[M-H]- 404.10744 207.4
[M+NH4]+ 423.14854 208.3
[M+K]+ 444.07788 200.7
[M+H-H2O]+ 388.11198 189.5
[M+HCOO]- 450.11292 210.8
[M+CH3COO]- 464.12857 207.4
[M+Na-2H]- 426.08939 189.9
[M]+ 405.11417 200.0
[M]- 405.11527 200.0
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.