CID 57393873

Chembl1917320

Structural Information

Molecular Formula
C19H20N4O2S2
SMILES
C1=CC=C(C=C1)CCSC2=NN=C(O2)C3=CC(=CC=C3)NC(=S)NCCO
InChI
InChI=1S/C19H20N4O2S2/c24-11-10-20-18(26)21-16-8-4-7-15(13-16)17-22-23-19(25-17)27-12-9-14-5-2-1-3-6-14/h1-8,13,24H,9-12H2,(H2,20,21,26)
InChIKey
MTRLTDRQGCWYDS-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethyl)-3-[3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.10278 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.11006 188.7
[M+Na]+ 423.09200 195.3
[M-H]- 399.09550 194.9
[M+NH4]+ 418.13660 197.1
[M+K]+ 439.06594 188.1
[M+H-H2O]+ 383.10004 180.1
[M+HCOO]- 445.10098 200.4
[M+CH3COO]- 459.11663 197.1
[M+Na-2H]- 421.07745 189.5
[M]+ 400.10223 191.4
[M]- 400.10333 191.4
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.