CID 855080

1-benzyl-3,3-dimethylthiourea

Structural Information

Molecular Formula

C₁₀H₁₄N₂S

SMILES

CN(C)C(=S)NCC1=CC=CC=C1

InChI

InChI=1S/C10H14N2S/c1-12(2)10(13)11-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,11,13)

InChIKey

XZGRYNLIECOIAV-UHFFFAOYSA-N

Compound name

3-benzyl-1,1-dimethylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 4
Patents: 194.08777 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]+	195.09505	143.2
[M+Na]+	217.07699	153.6
[M+NH4]+	212.12159	152.4
[M+K]+	233.05093	145.3
[M-H]-	193.08049	147.1
[M+Na-2H]-	215.06244	150.0
[M]+	194.08722	146.1
[M]-	194.08832	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe