CID 3849839

[4-(butan-2-yl)phenyl]thiourea

Structural Information

Molecular Formula

C₁₁H₁₆N₂S

SMILES

CCC(C)C1=CC=C(C=C1)NC(=S)N

InChI

InChI=1S/C11H16N2S/c1-3-8(2)9-4-6-10(7-5-9)13-11(12)14/h4-8H,3H2,1-2H3,(H3,12,13,14)

InChIKey

WTXSUXUHTUONPP-UHFFFAOYSA-N

Compound name

(4-butan-2-ylphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 208.10342 Da
Monoisotopic Mass: 2.6
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]+	209.11070	147.1
[M+Na]+	231.09264	152.8
[M-H]-	207.09614	150.1
[M+NH4]+	226.13724	165.8
[M+K]+	247.06658	149.1
[M+H-H2O]+	191.10068	140.6
[M+HCOO]-	253.10162	165.0
[M+CH3COO]-	267.11727	191.6
[M+Na-2H]-	229.07809	147.7
[M]+	208.10287	145.7
[M]-	208.10397	145.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.