CID 3002006

60575-80-6

Structural Information

Molecular Formula

C₁₀H₁₂N₂OS

SMILES

CC(=O)C1=CC=C(C=C1)NC(=S)NC

InChI

InChI=1S/C10H12N2OS/c1-7(13)8-3-5-9(6-4-8)12-10(14)11-2/h3-6H,1-2H3,(H2,11,12,14)

InChIKey

OFUYWEOKKLWWNB-UHFFFAOYSA-N

Compound name

1-(4-acetylphenyl)-3-methylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 208.06703 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]+	209.07431	145.1
[M+Na]+	231.05625	151.5
[M-H]-	207.05975	148.9
[M+NH4]+	226.10085	163.9
[M+K]+	247.03019	148.2
[M+H-H2O]+	191.06429	138.6
[M+HCOO]-	253.06523	164.4
[M+CH3COO]-	267.08088	189.7
[M+Na-2H]-	229.04170	147.3
[M]+	208.06648	144.9
[M]-	208.06758	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe