CID 12356156

52767-84-7

Structural Information

Molecular Formula

C₇H₁₀N₂S

SMILES

CCCC1=CNC(=S)N=C1

InChI

InChI=1S/C7H10N2S/c1-2-3-6-4-8-7(10)9-5-6/h4-5H,2-3H2,1H3,(H,8,9,10)

InChIKey

YZFGTZRDMRKBBU-UHFFFAOYSA-N

Compound name

5-propyl-1H-pyrimidine-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 154.05647 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]+	155.063746	128.9
[M+Na]+	177.045688	138.5
[M-H]-	153.049194	129.0
[M+NH4]+	172.090293	147.7
[M+K]+	193.019628	134.3
[M+H-H2O]+	137.053730	122.7
[M+HCOO]-	199.054671	145.0
[M+CH3COO]-	213.070321	172.2
[M+Na-2H]-	175.031136	133.5
[M]+	154.05592142	129.1
[M]-	154.05701858	129.1

Literature stripe

literature stripe

Patent stripe

patents stripe