CID 3034584

5066-94-4

Structural Information

Molecular Formula

C₁₃H₁₆N₂OS

SMILES

CCC(C)C1C(=O)N(C(=S)N1)C2=CC=CC=C2

InChI

InChI=1S/C13H16N2OS/c1-3-9(2)11-12(16)15(13(17)14-11)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,17)

InChIKey

NMRFWXLNHGJLIU-UHFFFAOYSA-N

Compound name

5-butan-2-yl-3-phenyl-2-sulfanylideneimidazolidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 248.09833 Da
Monoisotopic Mass: 3.0
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]+	249.105606	156.9
[M+Na]+	271.087548	165.0
[M-H]-	247.091054	160.0
[M+NH4]+	266.132153	173.6
[M+K]+	287.061488	159.9
[M+H-H2O]+	231.095590	150.0
[M+HCOO]-	293.096531	170.0
[M+CH3COO]-	307.112181	190.7
[M+Na-2H]-	269.072996	154.1
[M]+	248.09778142	155.9
[M]-	248.09887858	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe