CID 3034503

37929-28-5

Structural Information

Molecular Formula

C₁₁H₂₀N₂S

SMILES

CCCCN1C(=CC(NC1=S)(C)C)C

InChI

InChI=1S/C11H20N2S/c1-5-6-7-13-9(2)8-11(3,4)12-10(13)14/h8H,5-7H2,1-4H3,(H,12,14)

InChIKey

AUGPKHYVZOGKLQ-UHFFFAOYSA-N

Compound name

3-butyl-4,6,6-trimethyl-1H-pyrimidine-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 212.13472 Da
Monoisotopic Mass: 2.4
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]+	213.14200	146.5
[M+Na]+	235.12394	154.7
[M-H]-	211.12744	146.1
[M+NH4]+	230.16854	165.3
[M+K]+	251.09788	150.5
[M+H-H2O]+	195.13198	140.9
[M+HCOO]-	257.13292	158.3
[M+CH3COO]-	271.14857	186.7
[M+Na-2H]-	233.10939	147.3
[M]+	212.13417	146.4
[M]-	212.13527	146.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.