CID 2806432

Maybridge1_003328

Structural Information

Molecular Formula

C₁₇H₂₁N₃O₂S

SMILES

CC1CCN(CC1)C(=O)C(C#N)C(=S)NC2=CC(=CC=C2)OC

InChI

InChI=1S/C17H21N3O2S/c1-12-6-8-20(9-7-12)17(21)15(11-18)16(23)19-13-4-3-5-14(10-13)22-2/h3-5,10,12,15H,6-9H2,1-2H3,(H,19,23)

InChIKey

ZTMVXCMUNMDJHR-UHFFFAOYSA-N

Compound name

2-cyano-N-(3-methoxyphenyl)-3-(4-methylpiperidin-1-yl)-3-oxopropanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 331.13544 Da
Monoisotopic Mass: 3.1
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]+	332.142716	182.4
[M+Na]+	354.124658	188.0
[M-H]-	330.128164	185.8
[M+NH4]+	349.169263	193.3
[M+K]+	370.098598	183.4
[M+H-H2O]+	314.132700	167.8
[M+HCOO]-	376.133641	190.9
[M+CH3COO]-	390.149291	219.7
[M+Na-2H]-	352.110106	179.3
[M]+	331.13489142	175.5
[M]-	331.13598858	175.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.