CID 3001138

181305-53-3

Structural Information

Molecular Formula

C₁₂H₁₁ClFN₃OS

SMILES

C1=CC(=NC=C1Cl)NC(=S)NCCC2=C(C=CO2)F

InChI

InChI=1S/C12H11ClFN3OS/c13-8-1-2-11(16-7-8)17-12(19)15-5-3-10-9(14)4-6-18-10/h1-2,4,6-7H,3,5H2,(H2,15,16,17,19)

InChIKey

FJELSMKNWJAVBM-UHFFFAOYSA-N

Compound name

1-(5-chloropyridin-2-yl)-3-[2-(3-fluorofuran-2-yl)ethyl]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 389
Patents: 299.02954 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	300.03682	164.5
[M+Na]+	322.01876	173.4
[M-H]-	298.02226	169.8
[M+NH4]+	317.06336	180.0
[M+K]+	337.99270	168.1
[M+H-H2O]+	282.02680	156.7
[M+HCOO]-	344.02774	178.9
[M+CH3COO]-	358.04339	201.4
[M+Na-2H]-	320.00421	166.1
[M]+	299.02899	167.4
[M]-	299.03009	167.4

Literature stripe

literature stripe

Patent stripe

patents stripe