CID 3037044

N-ethoxycarbonyl-n'-butylthiourea

Structural Information

Molecular Formula

C₈H₁₆N₂O₂S

SMILES

CCCCNC(=S)NC(=O)OCC

InChI

InChI=1S/C8H16N2O2S/c1-3-5-6-9-7(13)10-8(11)12-4-2/h3-6H2,1-2H3,(H2,9,10,11,13)

InChIKey

WDAMCONNAJHONZ-UHFFFAOYSA-N

Compound name

ethyl N-(butylcarbamothioyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 204.09325 Da
Monoisotopic Mass: 2.3
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]+	205.100526	147.4
[M+Na]+	227.082468	152.1
[M-H]-	203.085974	147.3
[M+NH4]+	222.127073	166.3
[M+K]+	243.056408	150.5
[M+H-H2O]+	187.090510	141.0
[M+HCOO]-	249.091451	165.6
[M+CH3COO]-	263.107101	187.9
[M+Na-2H]-	225.067916	148.2
[M]+	204.09270142	149.5
[M]-	204.09379858	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe