CID 5226515

18764-68-6

Structural Information

Molecular Formula

C₁₃H₂₀N₂S

SMILES

CC(C)N(C(C)C)C(=S)NC1=CC=CC=C1

InChI

InChI=1S/C13H20N2S/c1-10(2)15(11(3)4)13(16)14-12-8-6-5-7-9-12/h5-11H,1-4H3,(H,14,16)

InChIKey

ROCDAFMDZLDGDA-UHFFFAOYSA-N

Compound name

3-phenyl-1,1-di(propan-2-yl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 236.13472 Da
Monoisotopic Mass: 3.3
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]+	237.14200	156.5
[M+Na]+	259.12394	165.6
[M+NH4]+	254.16854	164.9
[M+K]+	275.09788	158.3
[M-H]-	235.12744	159.8
[M+Na-2H]-	257.10939	162.0
[M]+	236.13417	159.0
[M]-	236.13527	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe