CID 57397394

Chembl1917140

Structural Information

Molecular Formula
C17H12Cl2N4O2S2
SMILES
C1=CC(=CC=C1C2=NN=C(O2)SCC(=O)C3=C(C=C(C=C3)Cl)Cl)NC(=S)N
InChI
InChI=1S/C17H12Cl2N4O2S2/c18-10-3-6-12(13(19)7-10)14(24)8-27-17-23-22-15(25-17)9-1-4-11(5-2-9)21-16(20)26/h1-7H,8H2,(H3,20,21,26)
InChIKey
DKLKJBLSGAINPQ-UHFFFAOYSA-N
Compound name
[4-[5-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

437.97787 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.98515 194.8
[M+Na]+ 460.96709 204.3
[M-H]- 436.97059 202.6
[M+NH4]+ 456.01169 203.8
[M+K]+ 476.94103 196.6
[M+H-H2O]+ 420.97513 188.3
[M+HCOO]- 482.97607 197.4
[M+CH3COO]- 496.99172 203.6
[M+Na-2H]- 458.95254 192.4
[M]+ 437.97732 200.5
[M]- 437.97842 200.5
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

patents stripe