CID 54764408

Chembl1917143

Structural Information

Molecular Formula
C18H18N4O2S2
SMILES
C1=CC=C(C=C1)CSC2=NN=C(O2)C3=CC=C(C=C3)NC(=S)NCCO
InChI
InChI=1S/C18H18N4O2S2/c23-11-10-19-17(25)20-15-8-6-14(7-9-15)16-21-22-18(24-16)26-12-13-4-2-1-3-5-13/h1-9,23H,10-12H2,(H2,19,20,25)
InChIKey
PBCBXQLWZYMXBP-UHFFFAOYSA-N
Compound name
1-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-3-(2-hydroxyethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.08713 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.09441 184.8
[M+Na]+ 409.07635 191.8
[M-H]- 385.07985 191.2
[M+NH4]+ 404.12095 193.8
[M+K]+ 425.05029 184.9
[M+H-H2O]+ 369.08439 176.4
[M+HCOO]- 431.08533 196.8
[M+CH3COO]- 445.10098 193.6
[M+Na-2H]- 407.06180 186.0
[M]+ 386.08658 187.2
[M]- 386.08768 187.2
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.