CID 1483530

320419-38-3

Structural Information

Molecular Formula

C₁₁H₁₂N₄O₂

SMILES

CCOC(=O)CC1=NC(=NN1)C2=CC=NC=C2

InChI

InChI=1S/C11H12N4O2/c1-2-17-10(16)7-9-13-11(15-14-9)8-3-5-12-6-4-8/h3-6H,2,7H2,1H3,(H,13,14,15)

InChIKey

RTCNTPZLDKLUQL-UHFFFAOYSA-N

Compound name

ethyl 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 232.09602 Da
Monoisotopic Mass: 0.8
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]+	233.10330	151.2
[M+Na]+	255.08524	159.5
[M-H]-	231.08874	151.5
[M+NH4]+	250.12984	164.4
[M+K]+	271.05918	155.9
[M+H-H2O]+	215.09328	141.5
[M+HCOO]-	277.09422	170.1
[M+CH3COO]-	291.10987	186.1
[M+Na-2H]-	253.07069	155.8
[M]+	232.09547	151.9
[M]-	232.09657	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe