CID 3002043

5-propyl-2-thiouracil

Structural Information

Molecular Formula

C₇H₁₀N₂OS

SMILES

CCCC1=CNC(=S)NC1=O

InChI

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

InChIKey

RWJRFPUNLXBCML-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 173
Patents: 170.05139 Da
Monoisotopic Mass: 1.0
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]+	171.058666	132.5
[M+Na]+	193.040608	142.7
[M-H]-	169.044114	131.5
[M+NH4]+	188.085213	150.1
[M+K]+	209.014548	137.2
[M+H-H2O]+	153.048650	126.6
[M+HCOO]-	215.049591	147.4
[M+CH3COO]-	229.065241	172.0
[M+Na-2H]-	191.026056	135.8
[M]+	170.05084142	131.9
[M]-	170.05193858	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe