CID 2758386

1,3-diisopropylthiourea

Structural Information

Molecular Formula

C₇H₁₆N₂S

SMILES

CC(C)NC(=S)NC(C)C

InChI

InChI=1S/C7H16N2S/c1-5(2)8-7(10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10)

InChIKey

KREOCUNMMFZOOS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 1182
Patents: 160.10342 Da
Monoisotopic Mass: 1.6
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]+	161.11070	137.9
[M+Na]+	183.09264	142.5
[M-H]-	159.09614	138.2
[M+NH4]+	178.13724	158.6
[M+K]+	199.06658	141.5
[M+H-H2O]+	143.10068	132.2
[M+HCOO]-	205.10162	154.7
[M+CH3COO]-	219.11727	184.0
[M+Na-2H]-	181.07809	137.8
[M]+	160.10287	137.1
[M]-	160.10397	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe