CID 57398178

Chembl1914486

Structural Information

Molecular Formula
C17H14N4O2S2
SMILES
C1=CC=C(C=C1)C(=O)CSC2=NN=C(O2)C3=CC=C(C=C3)NC(=S)N
InChI
InChI=1S/C17H14N4O2S2/c18-16(24)19-13-8-6-12(7-9-13)15-20-21-17(23-15)25-10-14(22)11-4-2-1-3-5-11/h1-9H,10H2,(H3,18,19,24)
InChIKey
RQOXUPSDPKKLGM-UHFFFAOYSA-N
Compound name
[4-(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.05582 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.06310 182.7
[M+Na]+ 393.04504 190.4
[M-H]- 369.04854 190.2
[M+NH4]+ 388.08964 192.5
[M+K]+ 409.01898 184.1
[M+H-H2O]+ 353.05308 174.3
[M+HCOO]- 415.05402 194.9
[M+CH3COO]- 429.06967 192.1
[M+Na-2H]- 391.03049 182.6
[M]+ 370.05527 184.4
[M]- 370.05637 184.4
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.