CID 59531741

648430-85-7

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₂

SMILES

CCOC(=O)C1=NNC(=N1)CC2=CC=CC=C2

InChI

InChI=1S/C12H13N3O2/c1-2-17-12(16)11-13-10(14-15-11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,15)

InChIKey

ZDYNKUMTNKZJGQ-UHFFFAOYSA-N

Compound name

ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 106
Patents: 231.10077 Da
Monoisotopic Mass: 2.5
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]+	232.10805	152.3
[M+Na]+	254.08999	164.5
[M+NH4]+	249.13459	158.5
[M+K]+	270.06393	160.6
[M-H]-	230.09349	153.0
[M+Na-2H]-	252.07544	159.0
[M]+	231.10022	153.9
[M]-	231.10132	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe