CID 57400827

Chembl1917327

Structural Information

Molecular Formula
C19H16Cl2N4O2S2
SMILES
CN(C)C(=S)NC1=CC=CC(=C1)C2=NN=C(O2)SCC(=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C19H16Cl2N4O2S2/c1-25(2)18(28)22-13-5-3-4-11(8-13)17-23-24-19(27-17)29-10-16(26)14-7-6-12(20)9-15(14)21/h3-9H,10H2,1-2H3,(H,22,28)
InChIKey
CHJYRFQHPDRZEG-UHFFFAOYSA-N
Compound name
3-[3-[5-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-1,1-dimethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

466.0092 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.01648 203.9
[M+Na]+ 488.99842 212.6
[M-H]- 465.00192 213.3
[M+NH4]+ 484.04302 212.7
[M+K]+ 504.97236 206.3
[M+H-H2O]+ 449.00646 196.7
[M+HCOO]- 511.00740 206.9
[M+CH3COO]- 525.02305 212.6
[M+Na-2H]- 486.98387 200.9
[M]+ 466.00865 212.4
[M]- 466.00975 212.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.