CID 252277

Nsc73827

Structural Information

Molecular Formula

C₉H₁₈N₂O₂S

SMILES

C1CCC(C(C1)O)SCCNC(=O)N

InChI

InChI=1S/C9H18N2O2S/c10-9(13)11-5-6-14-8-4-2-1-3-7(8)12/h7-8,12H,1-6H2,(H3,10,11,13)

InChIKey

LPJFDYCMMGHABD-UHFFFAOYSA-N

Compound name

2-(2-hydroxycyclohexyl)sulfanylethylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 218.1089 Da
Monoisotopic Mass: 0.3
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]+	219.11618	148.1
[M+Na]+	241.09812	151.1
[M-H]-	217.10162	148.6
[M+NH4]+	236.14272	165.2
[M+K]+	257.07206	148.2
[M+H-H2O]+	201.10616	141.8
[M+HCOO]-	263.10710	162.3
[M+CH3COO]-	277.12275	187.5
[M+Na-2H]-	239.08357	147.9
[M]+	218.10835	143.3
[M]-	218.10945	143.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.