CID 713317

34102-77-7

Structural Information

Molecular Formula

C₇H₆N₄O₃

SMILES

COC(=O)C1=CC(=O)N2C(=N1)N=CN2

InChI

InChI=1S/C7H6N4O3/c1-14-6(13)4-2-5(12)11-7(10-4)8-3-9-11/h2-3H,1H3,(H,8,9,10)

InChIKey

ZUSLIXNZOAQABZ-UHFFFAOYSA-N

Compound name

methyl 7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 194.04399 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]+	195.051266	136.6
[M+Na]+	217.033208	148.8
[M-H]-	193.036714	135.9
[M+NH4]+	212.077813	153.1
[M+K]+	233.007148	145.9
[M+H-H2O]+	177.041250	128.8
[M+HCOO]-	239.042191	157.1
[M+CH3COO]-	253.057841	178.3
[M+Na-2H]-	215.018656	144.1
[M]+	194.04344142	139.9
[M]-	194.04453858	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.