CID 3586691

Chembl1917135

Structural Information

Molecular Formula
C12H14N4O2S2
SMILES
CSC1=NN=C(O1)C2=CC=C(C=C2)NC(=S)NCCO
InChI
InChI=1S/C12H14N4O2S2/c1-20-12-16-15-10(18-12)8-2-4-9(5-3-8)14-11(19)13-6-7-17/h2-5,17H,6-7H2,1H3,(H2,13,14,19)
InChIKey
AAVSCSAYNYGGCP-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethyl)-3-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.05582 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.06310 166.1
[M+Na]+ 333.04504 174.1
[M-H]- 309.04854 169.9
[M+NH4]+ 328.08964 178.6
[M+K]+ 349.01898 168.8
[M+H-H2O]+ 293.05308 158.7
[M+HCOO]- 355.05402 178.3
[M+CH3COO]- 369.06967 202.1
[M+Na-2H]- 331.03049 167.1
[M]+ 310.05527 168.8
[M]- 310.05637 168.8
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.