CID 63356234

Ethyl 1,3-dimethyl-1h-1,2,4-triazole-5-carboxylate

Structural Information

Molecular Formula

C₇H₁₁N₃O₂

SMILES

CCOC(=O)C1=NC(=NN1C)C

InChI

InChI=1S/C7H11N3O2/c1-4-12-7(11)6-8-5(2)9-10(6)3/h4H2,1-3H3

InChIKey

VCYYMPFMOTUVNW-UHFFFAOYSA-N

Compound name

ethyl 2,5-dimethyl-1,2,4-triazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 169.08513 Da
Monoisotopic Mass: 1.0
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]+	170.09241	136.1
[M+Na]+	192.07435	147.2
[M+NH4]+	187.11895	142.2
[M+K]+	208.04829	144.8
[M-H]-	168.07785	134.6
[M+Na-2H]-	190.05980	140.1
[M]+	169.08458	136.9
[M]-	169.08568	136.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.