CID 2758677

1,3-dioctyl-2-thiourea

Structural Information

Molecular Formula

C₁₇H₃₆N₂S

SMILES

CCCCCCCCNC(=S)NCCCCCCCC

InChI

InChI=1S/C17H36N2S/c1-3-5-7-9-11-13-15-18-17(20)19-16-14-12-10-8-6-4-2/h3-16H2,1-2H3,(H2,18,19,20)

InChIKey

RNGRBOULPSEYNL-UHFFFAOYSA-N

Compound name

1,3-dioctylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 88
Patents: 300.25992 Da
Monoisotopic Mass: 6.8
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]+	301.26720	179.3
[M+Na]+	323.24914	180.3
[M-H]-	299.25264	177.5
[M+NH4]+	318.29374	194.6
[M+K]+	339.22308	175.7
[M+H-H2O]+	283.25718	171.6
[M+HCOO]-	345.25812	195.1
[M+CH3COO]-	359.27377	212.4
[M+Na-2H]-	321.23459	176.9
[M]+	300.25937	183.5
[M]-	300.26047	183.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe