CID 3003278

4-cyano-n-[(4-sec-butoxyphenyl)carbamothioyl]benzamide

Structural Information

Molecular Formula

C₁₉H₁₉N₃O₂S

SMILES

CCC(C)OC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C19H19N3O2S/c1-3-13(2)24-17-10-8-16(9-11-17)21-19(25)22-18(23)15-6-4-14(12-20)5-7-15/h4-11,13H,3H2,1-2H3,(H2,21,22,23,25)

InChIKey

LBKMTAGQLZCQND-UHFFFAOYSA-N

Compound name

N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-cyanobenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 353.1198 Da
Monoisotopic Mass: 4.5
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]+	354.127076	194.5
[M+Na]+	376.109018	201.2
[M-H]-	352.112524	199.6
[M+NH4]+	371.153623	205.5
[M+K]+	392.082958	195.8
[M+H-H2O]+	336.117060	179.6
[M+HCOO]-	398.118001	208.0
[M+CH3COO]-	412.133651	225.6
[M+Na-2H]-	374.094466	192.6
[M]+	353.11925142	190.5
[M]-	353.12034858	190.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.