CID 736215

3,5-dimethylphenylthiourea

Structural Information

Molecular Formula

C₉H₁₂N₂S

SMILES

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

InChI

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

InChIKey

XOAYHDJRYDSPJZ-UHFFFAOYSA-N

Compound name

(3,5-dimethylphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 101
Patents: 180.07211 Da
Monoisotopic Mass: 2.2
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	138.7
[M+Na]+	203.06133	149.5
[M+NH4]+	198.10593	147.6
[M+K]+	219.03527	141.6
[M-H]-	179.06483	142.2
[M+Na-2H]-	201.04678	144.6
[M]+	180.07156	141.5
[M]-	180.07266	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe