CID 2740009

Oprea1_060108

Structural Information

Molecular Formula

C₁₅H₁₁N₃O₂S₂

SMILES

C1=CC(=CN=C1)NC(=O)NC(=O)C2=CC=C(S2)C3=CC=CS3

InChI

InChI=1S/C15H11N3O2S2/c19-14(18-15(20)17-10-3-1-7-16-9-10)13-6-5-12(22-13)11-4-2-8-21-11/h1-9H,(H2,17,18,19,20)

InChIKey

FEMXMWRVJUXTDV-UHFFFAOYSA-N

Compound name

N-(pyridin-3-ylcarbamoyl)-5-thiophen-2-ylthiophene-2-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 329.02927 Da
Monoisotopic Mass: 3.2
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]+	330.036546	174.0
[M+Na]+	352.018488	183.0
[M-H]-	328.021994	183.8
[M+NH4]+	347.063093	190.4
[M+K]+	367.992428	177.5
[M+H-H2O]+	312.026530	167.0
[M+HCOO]-	374.027471	191.7
[M+CH3COO]-	388.043121	185.7
[M+Na-2H]-	350.003936	174.1
[M]+	329.02872142	177.4
[M]-	329.02981858	177.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.