CID 2760823

117174-87-5

Structural Information

Molecular Formula

C₁₀H₁₄N₂S

SMILES

CC1=CC(=C(C=C1C)NC(=S)N)C

InChI

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

InChIKey

QVCQPIJMAAOGKX-UHFFFAOYSA-N

Compound name

(2,4,5-trimethylphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 166
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]+	195.09505	141.7
[M+Na]+	217.07699	149.9
[M-H]-	193.08049	145.6
[M+NH4]+	212.12159	161.6
[M+K]+	233.05093	145.9
[M+H-H2O]+	177.08503	135.7
[M+HCOO]-	239.08597	160.8
[M+CH3COO]-	253.10162	190.0
[M+Na-2H]-	215.06244	142.5
[M]+	194.08722	141.2
[M]-	194.08832	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe