CID 3063171

100051-37-4

Structural Information

Molecular Formula

C₁₁H₁₈N₂OS

SMILES

CCCCC1=C(NC(=S)NC1=O)CCC

InChI

InChI=1S/C11H18N2OS/c1-3-5-7-8-9(6-4-2)12-11(15)13-10(8)14/h3-7H2,1-2H3,(H2,12,13,14,15)

InChIKey

VURDXXXEUABMQP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 226.11398 Da
Monoisotopic Mass: 2.7
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]+	227.121256	149.6
[M+Na]+	249.103198	158.8
[M-H]-	225.106704	148.2
[M+NH4]+	244.147803	165.1
[M+K]+	265.077138	152.4
[M+H-H2O]+	209.111240	143.1
[M+HCOO]-	271.112181	163.1
[M+CH3COO]-	285.127831	185.3
[M+Na-2H]-	247.088646	150.2
[M]+	226.11343142	150.8
[M]-	226.11452858	150.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe