CID 53249583

N-propylthiouracil

Structural Information

Molecular Formula

C₇H₁₀N₂OS

SMILES

CCCN1C(=O)C=CNC1=S

InChI

InChI=1S/C7H10N2OS/c1-2-5-9-6(10)3-4-8-7(9)11/h3-4H,2,5H2,1H3,(H,8,11)

InChIKey

JXDGGKVSZWPQGP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14171
Patents: 170.05139 Da
Monoisotopic Mass: 0.7
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	131.8
[M+Na]+	193.040608	142.4
[M-H]-	169.044114	132.2
[M+NH4]+	188.085213	150.1
[M+K]+	209.014548	137.9
[M+H-H2O]+	153.048650	125.6
[M+HCOO]-	215.049591	148.2
[M+CH3COO]-	229.065241	174.6
[M+Na-2H]-	191.026056	135.6
[M]+	170.05084142	133.0
[M]-	170.05193858	133.0

Literature stripe

literature stripe

Patent stripe

patents stripe