CID 2723622

1,3-dibutyl-2-thiourea

Structural Information

Molecular Formula

C₉H₂₀N₂S

SMILES

CCCCNC(=S)NCCCC

InChI

InChI=1S/C9H20N2S/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)

InChIKey

KFFQABQEJATQAT-UHFFFAOYSA-N

Compound name

1,3-dibutylthiourea

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 14
References: 7797
Patents: 188.13472 Da
Monoisotopic Mass: 2.8
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]+	189.14200	145.2
[M+Na]+	211.12394	149.6
[M-H]-	187.12744	144.9
[M+NH4]+	206.16854	164.9
[M+K]+	227.09788	147.0
[M+H-H2O]+	171.13198	139.0
[M+HCOO]-	233.13292	163.4
[M+CH3COO]-	247.14857	188.3
[M+Na-2H]-	209.10939	146.5
[M]+	188.13417	146.4
[M]-	188.13527	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe