CID 1810728

Octylthiourea

Structural Information

Molecular Formula

C₉H₂₀N₂S

SMILES

CCCCCCCCNC(=S)N

InChI

InChI=1S/C9H20N2S/c1-2-3-4-5-6-7-8-11-9(10)12/h2-8H2,1H3,(H3,10,11,12)

InChIKey

QAKUNEDFMJPMGO-UHFFFAOYSA-N

Compound name

octylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 154
Patents: 188.13472 Da
Monoisotopic Mass: 3.0
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]+	189.141996	145.1
[M+Na]+	211.123938	149.4
[M-H]-	187.127444	144.2
[M+NH4]+	206.168543	164.5
[M+K]+	227.097878	146.5
[M+H-H2O]+	171.131980	138.8
[M+HCOO]-	233.132921	162.7
[M+CH3COO]-	247.148571	188.3
[M+Na-2H]-	209.109386	145.4
[M]+	188.13417142	145.3
[M]-	188.13526858	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe