CID 3001139

181305-54-4

Structural Information

Molecular Formula
C13H11ClN4OS
SMILES
C1=CC(=NC=C1Cl)NC(=S)NCCC2=C(C=CO2)C#N
InChI
InChI=1S/C13H11ClN4OS/c14-10-1-2-12(17-8-10)18-13(20)16-5-3-11-9(7-15)4-6-19-11/h1-2,4,6,8H,3,5H2,(H2,16,17,18,20)
InChIKey
LIYNCRHQGJVEOI-UHFFFAOYSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[2-(3-cyanofuran-2-yl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.0342 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.04148 175.6
[M+Na]+ 329.02342 186.0
[M-H]- 305.02692 180.7
[M+NH4]+ 324.06802 188.9
[M+K]+ 344.99736 180.5
[M+H-H2O]+ 289.03146 161.5
[M+HCOO]- 351.03240 187.1
[M+CH3COO]- 365.04805 213.0
[M+Na-2H]- 327.00887 176.4
[M]+ 306.03365 173.8
[M]- 306.03475 173.8
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.