CID 2731409

Oprea1_007111

Structural Information

Molecular Formula

C₁₇H₂₀N₂S

SMILES

CC1=CC(=C(C=C1)C)NC(=S)NC2=C(C=CC=C2C)C

InChI

InChI=1S/C17H20N2S/c1-11-8-9-12(2)15(10-11)18-17(20)19-16-13(3)6-5-7-14(16)4/h5-10H,1-4H3,(H2,18,19,20)

InChIKey

ITIROEBUQUCNFY-UHFFFAOYSA-N

Compound name

1-(2,5-dimethylphenyl)-3-(2,6-dimethylphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 284.1347 Da
Monoisotopic Mass: 4.2
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]+	285.141976	166.3
[M+Na]+	307.123918	174.0
[M-H]-	283.127424	173.6
[M+NH4]+	302.168523	182.8
[M+K]+	323.097858	168.1
[M+H-H2O]+	267.131960	158.8
[M+HCOO]-	329.132901	185.5
[M+CH3COO]-	343.148551	207.9
[M+Na-2H]-	305.109366	166.9
[M]+	284.13415142	167.4
[M]-	284.13524858	167.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.