CID 5278710

Chembl191970

Structural Information

Molecular Formula

C₁₈H₁₅N₃O₄S

SMILES

C1=CC=C(C(=C1)C(=O)NCCOC(=S)NC2=CC=C(C=C2)C#N)C(=O)O

InChI

InChI=1S/C18H15N3O4S/c19-11-12-5-7-13(8-6-12)21-18(26)25-10-9-20-16(22)14-3-1-2-4-15(14)17(23)24/h1-8H,9-10H2,(H,20,22)(H,21,26)(H,23,24)

InChIKey

AEXNNWSTEPHKFW-UHFFFAOYSA-N

Compound name

2-[2-[(4-cyanophenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 369.07834 Da
Monoisotopic Mass: 2.3
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]+	370.085616	196.4
[M+Na]+	392.067558	202.7
[M-H]-	368.071064	200.2
[M+NH4]+	387.112163	205.8
[M+K]+	408.041498	197.7
[M+H-H2O]+	352.075600	181.5
[M+HCOO]-	414.076541	209.2
[M+CH3COO]-	428.092191	224.2
[M+Na-2H]-	390.053006	194.8
[M]+	369.07779142	192.2
[M]-	369.07888858	192.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.