CID 3973763

1-(2-hydroxyethyl)-3-[4-(5-sulfanyl-1,3,4-oxadiazol-2-yl)phenyl]thiourea

Structural Information

Molecular Formula
C11H12N4O2S2
SMILES
C1=CC(=CC=C1C2=NNC(=S)O2)NC(=S)NCCO
InChI
InChI=1S/C11H12N4O2S2/c16-6-5-12-10(18)13-8-3-1-7(2-4-8)9-14-15-11(19)17-9/h1-4,16H,5-6H2,(H,15,19)(H2,12,13,18)
InChIKey
JAAXABKHRSXYMA-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethyl)-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.04016 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.04744 162.0
[M+Na]+ 319.02938 170.2
[M-H]- 295.03288 164.5
[M+NH4]+ 314.07398 174.3
[M+K]+ 335.00332 163.6
[M+H-H2O]+ 279.03742 155.0
[M+HCOO]- 341.03836 173.1
[M+CH3COO]- 355.05401 171.9
[M+Na-2H]- 317.01483 163.1
[M]+ 296.03961 161.9
[M]- 296.04071 161.9
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.