CID 3003032

Chembl148698

Structural Information

Molecular Formula
C9H9N3OS2
SMILES
C1=COC(=C1)CNC(=S)NC2=NC=CS2
InChI
InChI=1S/C9H9N3OS2/c14-8(12-9-10-3-5-15-9)11-6-7-2-1-4-13-7/h1-5H,6H2,(H2,10,11,12,14)
InChIKey
OLLCKULTVXOISU-UHFFFAOYSA-N
Compound name
1-(furan-2-ylmethyl)-3-(1,3-thiazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

239.0187 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.02598 149.2
[M+Na]+ 262.00792 159.0
[M-H]- 238.01142 156.4
[M+NH4]+ 257.05252 168.3
[M+K]+ 277.98186 155.7
[M+H-H2O]+ 222.01596 143.0
[M+HCOO]- 284.01690 167.1
[M+CH3COO]- 298.03255 162.5
[M+Na-2H]- 259.99337 151.2
[M]+ 239.01815 152.7
[M]- 239.01925 152.7
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

patents stripe