CID 6449239

Brn 3570937

Structural Information

Molecular Formula
C21H16N2O2S3
SMILES
C1=CC=C(C=C1)C2=NN(C(S2)CC(=O)C3=CC=CS3)/C=C/C(=O)C4=CC=CS4
InChI
InChI=1S/C21H16N2O2S3/c24-16(18-8-4-12-26-18)10-11-23-20(14-17(25)19-9-5-13-27-19)28-21(22-23)15-6-2-1-3-7-15/h1-13,20H,14H2/b11-10+
InChIKey
IJZBICJUVSGOAZ-ZHACJKMWSA-N
Compound name
(E)-3-[2-(2-oxo-2-thiophen-2-ylethyl)-5-phenyl-2H-1,3,4-thiadiazol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.03738 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.04466 201.8
[M+Na]+ 447.02660 212.8
[M-H]- 423.03010 213.4
[M+NH4]+ 442.07120 216.0
[M+K]+ 463.00054 205.8
[M+H-H2O]+ 407.03464 197.0
[M+HCOO]- 469.03558 211.1
[M+CH3COO]- 483.05123 211.8
[M+Na-2H]- 445.01205 194.8
[M]+ 424.03683 206.6
[M]- 424.03793 206.6
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.