CID 5901451

609794-11-8

Structural Information

Molecular Formula
C21H17N3O4S
SMILES
CC1=NN=C(S1)N2C(/C(=C(/C3=CC=C(C=C3)OC)\O)/C(=O)C2=O)C4=CC=CC=C4
InChI
InChI=1S/C21H17N3O4S/c1-12-22-23-21(29-12)24-17(13-6-4-3-5-7-13)16(19(26)20(24)27)18(25)14-8-10-15(28-2)11-9-14/h3-11,17,25H,1-2H3/b18-16+
InChIKey
MXPWRPDZLCHSRN-FBMGVBCBSA-N
Compound name
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.09396 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.10124 196.1
[M+Na]+ 430.08318 208.8
[M+NH4]+ 425.12778 201.4
[M+K]+ 446.05712 204.8
[M-H]- 406.08668 200.2
[M+Na-2H]- 428.06863 202.4
[M]+ 407.09341 199.3
[M]- 407.09451 199.3
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

No patent data available for this compound.