CID 57402571

Chembl1917136

Structural Information

Molecular Formula
C17H17N5O2S2
SMILES
C1=CC(=CC=C1C2=NN=C(O2)SCC3=CC=NC=C3)NC(=S)NCCO
InChI
InChI=1S/C17H17N5O2S2/c23-10-9-19-16(25)20-14-3-1-13(2-4-14)15-21-22-17(24-15)26-11-12-5-7-18-8-6-12/h1-8,23H,9-11H2,(H2,19,20,25)
InChIKey
WAUFMROBAPAZCU-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethyl)-3-[4-[5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.08237 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.08965 183.4
[M+Na]+ 410.07159 191.0
[M-H]- 386.07509 188.8
[M+NH4]+ 405.11619 191.1
[M+K]+ 426.04553 184.0
[M+H-H2O]+ 370.07963 174.7
[M+HCOO]- 432.08057 194.6
[M+CH3COO]- 446.09622 192.0
[M+Na-2H]- 408.05704 185.1
[M]+ 387.08182 185.9
[M]- 387.08292 185.9
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.