CID 2731062

Maybridge4_003751

Structural Information

Molecular Formula

C₁₃H₂₀N₂O₂S

SMILES

CN(C)C(=S)NCCC1=CC(=C(C=C1)OC)OC

InChI

InChI=1S/C13H20N2O2S/c1-15(2)13(18)14-8-7-10-5-6-11(16-3)12(9-10)17-4/h5-6,9H,7-8H2,1-4H3,(H,14,18)

InChIKey

MNAYFOKNPTZUNC-UHFFFAOYSA-N

Compound name

3-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dimethylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 0
Patents: 268.12454 Da
Monoisotopic Mass: 1.6
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]+	269.131816	162.4
[M+Na]+	291.113758	168.2
[M-H]-	267.117264	167.3
[M+NH4]+	286.158363	179.7
[M+K]+	307.087698	166.4
[M+H-H2O]+	251.121800	154.9
[M+HCOO]-	313.122741	182.1
[M+CH3COO]-	327.138391	205.4
[M+Na-2H]-	289.099206	162.9
[M]+	268.12399142	167.6
[M]-	268.12508858	167.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.