CID 57390327

Chembl1917170

Structural Information

Molecular Formula
C19H18N4O2S2
SMILES
CN(C)C(=S)NC1=CC=CC(=C1)C2=NN=C(O2)SCC(=O)C3=CC=CC=C3
InChI
InChI=1S/C19H18N4O2S2/c1-23(2)18(26)20-15-10-6-9-14(11-15)17-21-22-19(25-17)27-12-16(24)13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H,20,26)
InChIKey
AIZFDUJMKDWNHA-UHFFFAOYSA-N
Compound name
1,1-dimethyl-3-[3-(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.08713 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.09441 192.5
[M+Na]+ 421.07635 199.4
[M-H]- 397.07985 201.7
[M+NH4]+ 416.12095 202.1
[M+K]+ 437.05029 194.5
[M+H-H2O]+ 381.08439 183.5
[M+HCOO]- 443.08533 205.0
[M+CH3COO]- 457.10098 201.8
[M+Na-2H]- 419.06180 191.8
[M]+ 398.08658 197.0
[M]- 398.08768 197.0
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.