CID 3513534

(1-methoxypropan-2-yl)thiourea

Structural Information

Molecular Formula

C₅H₁₂N₂OS

SMILES

CC(COC)NC(=S)N

InChI

InChI=1S/C5H12N2OS/c1-4(3-8-2)7-5(6)9/h4H,3H2,1-2H3,(H3,6,7,9)

InChIKey

JRWFGTPIMXJGFR-UHFFFAOYSA-N

Compound name

1-methoxypropan-2-ylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 148.06703 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]+	149.07431	131.8
[M+Na]+	171.05625	137.3
[M-H]-	147.05975	131.6
[M+NH4]+	166.10085	152.5
[M+K]+	187.03019	136.3
[M+H-H2O]+	131.06429	126.0
[M+HCOO]-	193.06523	149.8
[M+CH3COO]-	207.08088	179.1
[M+Na-2H]-	169.04170	132.8
[M]+	148.06648	131.2
[M]-	148.06758	131.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.