CID 657298

Propylthiouracil

Structural Information

Molecular Formula

C₇H₁₀N₂OS

SMILES

CCCC1=CC(=O)NC(=S)N1

InChI

InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)

InChIKey

KNAHARQHSZJURB-UHFFFAOYSA-N

Compound name

6-propyl-2-sulfanylidene-1H-pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 5017
References: 23485
Patents: 170.05139 Da
Monoisotopic Mass: 0.8
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]+	171.05867	134.9
[M+Na]+	193.04061	147.5
[M+NH4]+	188.08521	142.3
[M+K]+	209.01455	139.5
[M-H]-	169.04411	134.9
[M+Na-2H]-	191.02606	139.8
[M]+	170.05084	137.0
[M]-	170.05194	137.0

Literature stripe

literature stripe

Patent stripe

patents stripe