CID 4604028

1-benzyl-3-(furan-2-ylmethyl)thiourea

Structural Information

Molecular Formula
C13H14N2OS
SMILES
C1=CC=C(C=C1)CNC(=S)NCC2=CC=CO2
InChI
InChI=1S/C13H14N2OS/c17-13(15-10-12-7-4-8-16-12)14-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,14,15,17)
InChIKey
VFLJMXAJZZTHFU-UHFFFAOYSA-N
Compound name
1-benzyl-3-(furan-2-ylmethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

5
Patents

246.08269 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.08997 156.0
[M+Na]+ 269.07191 166.6
[M+NH4]+ 264.11651 164.7
[M+K]+ 285.04585 159.7
[M-H]- 245.07541 162.2
[M+Na-2H]- 267.05736 163.2
[M]+ 246.08214 159.6
[M]- 246.08324 159.6
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