CID 5877278

439947-30-5

Structural Information

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

407.09396 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.10124 196.0
[M+Na]+ 430.08318 205.3
[M-H]- 406.08668 205.6
[M+NH4]+ 425.12778 206.2
[M+K]+ 446.05712 199.3
[M+H-H2O]+ 390.09122 187.6
[M+HCOO]- 452.09216 209.8
[M+CH3COO]- 466.10781 205.7
[M+Na-2H]- 428.06863 189.7
[M]+ 407.09341 198.9
[M]- 407.09451 198.9
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.