CID 57397407

Chembl1917315

Structural Information

Molecular Formula
C19H17ClN4O2S2
SMILES
CN(C)C(=S)NC1=CC=CC(=C1)C2=NN=C(O2)SCC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H17ClN4O2S2/c1-24(2)18(27)21-15-5-3-4-13(10-15)17-22-23-19(26-17)28-11-16(25)12-6-8-14(20)9-7-12/h3-10H,11H2,1-2H3,(H,21,27)
InChIKey
HBCDDHOGXZEZJX-UHFFFAOYSA-N
Compound name
3-[3-[5-[2-(4-chlorophenyl)-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

432.04816 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.05544 198.9
[M+Na]+ 455.03738 206.9
[M-H]- 431.04088 208.4
[M+NH4]+ 450.08198 208.2
[M+K]+ 471.01132 201.0
[M+H-H2O]+ 415.04542 190.8
[M+HCOO]- 477.04636 206.8
[M+CH3COO]- 491.06201 208.0
[M+Na-2H]- 453.02283 197.1
[M]+ 432.04761 205.8
[M]- 432.04871 205.8
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.