CID 4443673

370869-96-8

Structural Information

Molecular Formula
C20H13BrClN3O3S
SMILES
CC1=NN=C(S1)N2C(C(=C(C3=CC=C(C=C3)Cl)O)C(=O)C2=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C20H13BrClN3O3S/c1-10-23-24-20(29-10)25-16(11-2-6-13(21)7-3-11)15(18(27)19(25)28)17(26)12-4-8-14(22)9-5-12/h2-9,16,26H,1H3
InChIKey
JESMBRDUQTVVLA-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-4-[(4-chlorophenyl)-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

488.95496 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.96224 199.8
[M+Na]+ 511.94418 204.5
[M+NH4]+ 506.98878 202.5
[M+K]+ 527.91812 205.0
[M-H]- 487.94768 202.4
[M+Na-2H]- 509.92963 202.8
[M]+ 488.95441 200.6
[M]- 488.95551 200.6
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.