CID 2735265

86801-04-9

Structural Information

Molecular Formula

C₉H₁₀N₂OS

SMILES

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

InChI

InChI=1S/C9H10N2OS/c1-6(12)7-3-2-4-8(5-7)11-9(10)13/h2-5H,1H3,(H3,10,11,13)

InChIKey

NTHCFGIAOBBZFD-UHFFFAOYSA-N

Compound name

(3-acetylphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 194.05139 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]+	195.058666	140.9
[M+Na]+	217.040608	147.6
[M-H]-	193.044114	144.2
[M+NH4]+	212.085213	159.9
[M+K]+	233.014548	144.2
[M+H-H2O]+	177.048650	134.5
[M+HCOO]-	239.049591	159.8
[M+CH3COO]-	253.065241	186.7
[M+Na-2H]-	215.026056	142.5
[M]+	194.05084142	139.4
[M]-	194.05193858	139.4

Literature stripe

literature stripe

Patent stripe

patents stripe