CID 2731118

91059-97-1

Structural Information

Molecular Formula

C₁₀H₁₄N₂S

SMILES

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

InChI

InChI=1S/C10H14N2S/c1-6-4-7(2)9(8(3)5-6)12-10(11)13/h4-5H,1-3H3,(H3,11,12,13)

InChIKey

LBUGQLLKHAHCJJ-UHFFFAOYSA-N

Compound name

(2,4,6-trimethylphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 80
Patents: 194.08777 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]+	195.095046	141.7
[M+Na]+	217.076988	149.9
[M-H]-	193.080494	145.6
[M+NH4]+	212.121593	161.6
[M+K]+	233.050928	145.9
[M+H-H2O]+	177.085030	135.7
[M+HCOO]-	239.085971	160.8
[M+CH3COO]-	253.101621	190.0
[M+Na-2H]-	215.062436	142.5
[M]+	194.08722142	141.2
[M]-	194.08831858	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe