CID 865908

63224-31-7

Structural Information

Molecular Formula
C13H13N3O2S
SMILES
C1=CC=C(C=C1)CNC(=S)NNC(=O)C2=CC=CO2
InChI
InChI=1S/C13H13N3O2S/c17-12(11-7-4-8-18-11)15-16-13(19)14-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,17)(H2,14,16,19)
InChIKey
ZNESDGIEXZIHAU-UHFFFAOYSA-N
Compound name
1-benzyl-3-(furan-2-carbonylamino)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

275.07285 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.08013 162.8
[M+Na]+ 298.06207 167.8
[M-H]- 274.06557 170.2
[M+NH4]+ 293.10667 178.6
[M+K]+ 314.03601 165.0
[M+H-H2O]+ 258.07011 155.1
[M+HCOO]- 320.07105 184.1
[M+CH3COO]- 334.08670 199.2
[M+Na-2H]- 296.04752 166.2
[M]+ 275.07230 162.9
[M]- 275.07340 162.9
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.