CID 3891971

Chembl1917131

Structural Information

Molecular Formula
C9H8N4OS2
SMILES
C1=CC(=CC=C1C2=NNC(=S)O2)NC(=S)N
InChI
InChI=1S/C9H8N4OS2/c10-8(15)11-6-3-1-5(2-4-6)7-12-13-9(16)14-7/h1-4H,(H,13,16)(H3,10,11,15)
InChIKey
SOWVLSXSFCJEIM-UHFFFAOYSA-N
Compound name
[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

252.01395 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.02123 151.1
[M+Na]+ 275.00317 161.0
[M-H]- 251.00667 154.8
[M+NH4]+ 270.04777 165.6
[M+K]+ 290.97711 154.7
[M+H-H2O]+ 235.01121 144.4
[M+HCOO]- 297.01215 163.4
[M+CH3COO]- 311.02780 162.4
[M+Na-2H]- 272.98862 152.0
[M]+ 252.01340 149.8
[M]- 252.01450 149.8
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.