CID 16729512

Chembl242970

Structural Information

Molecular Formula

C₇H₆N₄O₂

SMILES

C1=COC=C1C(=O)NC2=NC=NN2

InChI

InChI=1S/C7H6N4O2/c12-6(5-1-2-13-3-5)10-7-8-4-9-11-7/h1-4H,(H2,8,9,10,11,12)

InChIKey

PPMQPBYWILHLHP-UHFFFAOYSA-N

Compound name

N-(1H-1,2,4-triazol-5-yl)furan-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 178.04907 Da
Monoisotopic Mass: 0.2
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]+	179.05635	132.2
[M+Na]+	201.03829	141.1
[M-H]-	177.04179	135.3
[M+NH4]+	196.08289	149.0
[M+K]+	217.01223	140.1
[M+H-H2O]+	161.04633	123.9
[M+HCOO]-	223.04727	156.1
[M+CH3COO]-	237.06292	145.7
[M+Na-2H]-	199.02374	139.1
[M]+	178.04852	132.8
[M]-	178.04962	132.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.