CID 2735273

105-81-7

Structural Information

Molecular Formula

C₆H₁₂N₂OS

SMILES

C=CCNC(=S)NCCO

InChI

InChI=1S/C6H12N2OS/c1-2-3-7-6(10)8-4-5-9/h2,9H,1,3-5H2,(H2,7,8,10)

InChIKey

VUVPNTYTOUGMDG-UHFFFAOYSA-N

Compound name

1-(2-hydroxyethyl)-3-prop-2-enylthiourea

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 656
Patents: 160.06703 Da
Monoisotopic Mass: -0.1
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]+	161.07431	134.5
[M+Na]+	183.05625	139.9
[M-H]-	159.05975	133.3
[M+NH4]+	178.10085	154.4
[M+K]+	199.03019	136.9
[M+H-H2O]+	143.06429	128.9
[M+HCOO]-	205.06523	152.6
[M+CH3COO]-	219.08088	177.7
[M+Na-2H]-	181.04170	136.9
[M]+	160.06648	133.3
[M]-	160.06758	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe