CID 5733644

371211-75-5

Structural Information

Molecular Formula
C22H17Cl2N3O4S
SMILES
CCOC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NN=C(S3)C)C4=CC(=C(C=C4)Cl)Cl)/O
InChI
InChI=1S/C22H17Cl2N3O4S/c1-3-31-14-7-4-12(5-8-14)19(28)17-18(13-6-9-15(23)16(24)10-13)27(21(30)20(17)29)22-26-25-11(2)32-22/h4-10,18,28H,3H2,1-2H3/b19-17+
InChIKey
CUUGWRAFRMGRDD-HTXNQAPBSA-N
Compound name
(4E)-5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-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

489.03168 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.03896 212.9
[M+Na]+ 512.02090 223.7
[M-H]- 488.02440 222.1
[M+NH4]+ 507.06550 221.6
[M+K]+ 527.99484 216.1
[M+H-H2O]+ 472.02894 205.1
[M+HCOO]- 534.02988 216.4
[M+CH3COO]- 548.04553 221.3
[M+Na-2H]- 510.00635 203.7
[M]+ 489.03113 220.0
[M]- 489.03223 220.0
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.