CID 2759541

1-(3-methoxybenzyl)-2-thiourea

Structural Information

Molecular Formula

C₉H₁₂N₂OS

SMILES

COC1=CC=CC(=C1)CNC(=S)N

InChI

InChI=1S/C9H12N2OS/c1-12-8-4-2-3-7(5-8)6-11-9(10)13/h2-5H,6H2,1H3,(H3,10,11,13)

InChIKey

ILWUGLNFERKSOU-UHFFFAOYSA-N

Compound name

(3-methoxyphenyl)methylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 196.06703 Da
Monoisotopic Mass: 1.2
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]+	197.07431	141.0
[M+Na]+	219.05625	147.8
[M-H]-	195.05975	144.3
[M+NH4]+	214.10085	160.1
[M+K]+	235.03019	144.5
[M+H-H2O]+	179.06429	134.6
[M+HCOO]-	241.06523	160.9
[M+CH3COO]-	255.08088	186.7
[M+Na-2H]-	217.04170	143.8
[M]+	196.06648	140.9
[M]-	196.06758	140.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe