CID 1810295

1-hexyl-2-thiourea

Structural Information

Molecular Formula

C₇H₁₆N₂S

SMILES

CCCCCCNC(=S)N

InChI

InChI=1S/C7H16N2S/c1-2-3-4-5-6-9-7(8)10/h2-6H2,1H3,(H3,8,9,10)

InChIKey

LMYQWQCDUHNQLF-UHFFFAOYSA-N

Compound name

hexylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 142
Patents: 160.10342 Da
Monoisotopic Mass: 1.9
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]+	161.11070	136.8
[M+Na]+	183.09264	144.2
[M+NH4]+	178.13724	144.7
[M+K]+	199.06658	136.9
[M-H]-	159.09614	137.4
[M+Na-2H]-	181.07809	139.2
[M]+	160.10287	138.1
[M]-	160.10397	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe