CID 3002030

Thiohydantoin der.

Structural Information

Molecular Formula

C₁₀H₁₈N₂OS

SMILES

CCCCCCCC1C(=O)NC(=S)N1

InChI

InChI=1S/C10H18N2OS/c1-2-3-4-5-6-7-8-9(13)12-10(14)11-8/h8H,2-7H2,1H3,(H2,11,12,13,14)

InChIKey

DRWNMFYYQBAAHZ-UHFFFAOYSA-N

Compound name

5-heptyl-2-sulfanylideneimidazolidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 214.11398 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]+	215.12126	150.7
[M+Na]+	237.10320	157.5
[M-H]-	213.10670	148.5
[M+NH4]+	232.14780	168.1
[M+K]+	253.07714	152.5
[M+H-H2O]+	197.11124	144.5
[M+HCOO]-	259.11218	162.6
[M+CH3COO]-	273.12783	181.7
[M+Na-2H]-	235.08865	148.2
[M]+	214.11343	149.2
[M]-	214.11453	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe