CID 3007580

107658-95-7

Structural Information

Molecular Formula

C₁₃H₁₁N₃O₄

SMILES

C1=COC(=C1)C(=O)C(CN2C=NC=N2)(C3=CC=CO3)O

InChI

InChI=1S/C13H11N3O4/c17-12(10-3-1-5-19-10)13(18,11-4-2-6-20-11)7-16-9-14-8-15-16/h1-6,8-9,18H,7H2

InChIKey

IVDJVDKIECVRIF-UHFFFAOYSA-N

Compound name

1,2-bis(furan-2-yl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 273.07495 Da
Monoisotopic Mass: 0.7
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]+	274.08223	154.7
[M+Na]+	296.06417	162.9
[M-H]-	272.06767	162.1
[M+NH4]+	291.10877	167.9
[M+K]+	312.03811	163.4
[M+H-H2O]+	256.07221	147.6
[M+HCOO]-	318.07315	175.5
[M+CH3COO]-	332.08880	167.4
[M+Na-2H]-	294.04962	158.8
[M]+	273.07440	159.3
[M]-	273.07550	159.3

Literature stripe

literature stripe

Patent stripe

patents stripe