CID 5733275

370575-94-3

Structural Information

Molecular Formula
C23H20ClN3O3S
SMILES
CC1=NN=C(S1)N2C(/C(=C(/C3=CC=C(C=C3)Cl)\O)/C(=O)C2=O)C4=CC=C(C=C4)C(C)C
InChI
InChI=1S/C23H20ClN3O3S/c1-12(2)14-4-6-15(7-5-14)19-18(20(28)16-8-10-17(24)11-9-16)21(29)22(30)27(19)23-26-25-13(3)31-23/h4-12,19,28H,1-3H3/b20-18+
InChIKey
IIRYFLSTXNNKQN-CZIZESTLSA-N
Compound name
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.0914 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.09868 207.2
[M+Na]+ 476.08062 220.8
[M+NH4]+ 471.12522 212.9
[M+K]+ 492.05456 215.8
[M-H]- 452.08412 211.6
[M+Na-2H]- 474.06607 213.0
[M]+ 453.09085 211.0
[M]- 453.09195 211.0
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.