CID 1810724

1-(4-methylbenzyl)-2-thiourea

Structural Information

Molecular Formula

C₉H₁₂N₂S

SMILES

CC1=CC=C(C=C1)CNC(=S)N

InChI

InChI=1S/C9H12N2S/c1-7-2-4-8(5-3-7)6-11-9(10)12/h2-5H,6H2,1H3,(H3,10,11,12)

InChIKey

UNZSYIMZOJHWNX-UHFFFAOYSA-N

Compound name

(4-methylphenyl)methylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 56
Patents: 180.07211 Da
Monoisotopic Mass: 1.4
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]+	181.07939	138.4
[M+Na]+	203.06133	148.9
[M+NH4]+	198.10593	147.3
[M+K]+	219.03527	140.8
[M-H]-	179.06483	141.8
[M+Na-2H]-	201.04678	144.5
[M]+	180.07156	141.1
[M]-	180.07266	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe