CID 693885

Maybridge1_000365

Structural Information

Molecular Formula

C₁₁H₁₁N₃OS

SMILES

C1=CC(=CN=C1)NC(=S)NCC2=CC=CO2

InChI

InChI=1S/C11H11N3OS/c16-11(13-8-10-4-2-6-15-10)14-9-3-1-5-12-7-9/h1-7H,8H2,(H2,13,14,16)

InChIKey

GEFDVZCFTXYFLF-UHFFFAOYSA-N

Compound name

1-(furan-2-ylmethyl)-3-pyridin-3-ylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 233.06229 Da
Monoisotopic Mass: 1.1
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]+	234.069566	150.0
[M+Na]+	256.051508	157.0
[M-H]-	232.055014	156.3
[M+NH4]+	251.096113	166.8
[M+K]+	272.025448	154.1
[M+H-H2O]+	216.059550	142.3
[M+HCOO]-	278.060491	170.5
[M+CH3COO]-	292.076141	162.4
[M+Na-2H]-	254.036956	154.6
[M]+	233.06174142	150.7
[M]-	233.06283858	150.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.