CID 3062838

99167-36-9

Structural Information

Molecular Formula

C₁₀H₁₆N₂OS

SMILES

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

InChI

InChI=1S/C10H16N2OS/c1-3-5-6-7-8(4-2)11-10(14)12-9(7)13/h3-6H2,1-2H3,(H2,11,12,13,14)

InChIKey

CVUUUVXCTJCXGC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 71
Patents: 212.09833 Da
Monoisotopic Mass: 2.3
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]+	213.105606	145.3
[M+Na]+	235.087548	154.9
[M-H]-	211.091054	144.1
[M+NH4]+	230.132153	161.4
[M+K]+	251.061488	148.8
[M+H-H2O]+	195.095590	139.0
[M+HCOO]-	257.096531	159.2
[M+CH3COO]-	271.112181	182.3
[M+Na-2H]-	233.072996	146.4
[M]+	212.09778142	146.1
[M]-	212.09887858	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe