CID 3034183

3-butyl-1-phenylthiourea

Structural Information

Molecular Formula

C₁₁H₁₆N₂S

SMILES

CCCCNC(=S)NC1=CC=CC=C1

InChI

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

InChIKey

MXLMUGKRDLWVJZ-UHFFFAOYSA-N

Compound name

1-butyl-3-phenylthiourea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 106
Patents: 208.10342 Da
Monoisotopic Mass: 2.3
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]+	209.110696	146.3
[M+Na]+	231.092638	151.5
[M-H]-	207.096144	149.5
[M+NH4]+	226.137243	165.1
[M+K]+	247.066578	147.7
[M+H-H2O]+	191.100680	139.5
[M+HCOO]-	253.101621	166.0
[M+CH3COO]-	267.117271	189.5
[M+Na-2H]-	229.078086	149.8
[M]+	208.10287142	146.0
[M]-	208.10396858	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe