CID 2735489

1-benzyl-3-methyl-2-thiourea

Structural Information

Molecular Formula

C₉H₁₂N₂S

SMILES

CNC(=S)NCC1=CC=CC=C1

InChI

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

InChIKey

GDUBTTXVKWIAKV-UHFFFAOYSA-N

Compound name

1-benzyl-3-methylthiourea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 144
Patents: 180.07211 Da
Monoisotopic Mass: 1.3
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]+	181.079386	137.6
[M+Na]+	203.061328	143.7
[M-H]-	179.064834	141.1
[M+NH4]+	198.105933	157.5
[M+K]+	219.035268	140.3
[M+H-H2O]+	163.069370	131.1
[M+HCOO]-	225.070311	157.8
[M+CH3COO]-	239.085961	183.5
[M+Na-2H]-	201.046776	142.0
[M]+	180.07156142	136.6
[M]-	180.07265858	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe