CID 853911

1-(2,6-xylyl)thiourea

Structural Information

Molecular Formula

C₉H₁₂N₂S

SMILES

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

InChI

InChI=1S/C9H12N2S/c1-6-4-3-5-7(2)8(6)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12)

InChIKey

ASNKJUONFPQYPC-UHFFFAOYSA-N

Compound name

(2,6-dimethylphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 183
Patents: 180.07211 Da
Monoisotopic Mass: 1.1
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	137.5
[M+Na]+	203.061328	145.3
[M-H]-	179.064834	141.2
[M+NH4]+	198.105933	157.6
[M+K]+	219.035268	141.5
[M+H-H2O]+	163.069370	131.5
[M+HCOO]-	225.070311	157.0
[M+CH3COO]-	239.085961	185.8
[M+Na-2H]-	201.046776	139.5
[M]+	180.07156142	136.3
[M]-	180.07265858	136.3

Literature stripe

literature stripe

Patent stripe

patents stripe