CID 50989155

875764-86-6

Structural Information

Molecular Formula

C₅H₈N₄O₂

SMILES

COC(=O)CC1=NC(=NN1)N

InChI

InChI=1S/C5H8N4O2/c1-11-4(10)2-3-7-5(6)9-8-3/h2H2,1H3,(H3,6,7,8,9)

InChIKey

NUEXMLNHFYUASP-UHFFFAOYSA-N

Compound name

methyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 156.06473 Da
Monoisotopic Mass: -0.5
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]+	157.072006	130.9
[M+Na]+	179.053948	139.5
[M-H]-	155.057454	129.3
[M+NH4]+	174.098553	148.4
[M+K]+	195.027888	138.1
[M+H-H2O]+	139.061990	123.3
[M+HCOO]-	201.062931	152.1
[M+CH3COO]-	215.078581	173.8
[M+Na-2H]-	177.039396	135.6
[M]+	156.06418142	129.7
[M]-	156.06527858	129.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe