CID 5938070

371220-53-0

Structural Information

Molecular Formula
C22H18BrN3O4S
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)Br)/O
InChI
InChI=1S/C22H18BrN3O4S/c1-3-30-16-10-6-14(7-11-16)19(27)17-18(13-4-8-15(23)9-5-13)26(21(29)20(17)28)22-25-24-12(2)31-22/h4-11,18,27H,3H2,1-2H3/b19-17+
InChIKey
GRDVSDCTSSVILB-HTXNQAPBSA-N
Compound name
(4E)-5-(4-bromophenyl)-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

499.02014 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.02742 205.1
[M+Na]+ 522.00936 208.3
[M+NH4]+ 517.05396 206.8
[M+K]+ 537.98330 209.8
[M-H]- 498.01286 207.3
[M+Na-2H]- 519.99481 207.3
[M]+ 499.01959 205.2
[M]- 499.02069 205.2
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.