CID 77201

3641-14-3

Structural Information

Molecular Formula

C₄H₆N₄O₂

SMILES

COC(=O)C1=NC(=NN1)N

InChI

InChI=1S/C4H6N4O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H3,5,6,7,8)

InChIKey

OSZNPKRMPBUQLB-UHFFFAOYSA-N

Compound name

methyl 3-amino-1H-1,2,4-triazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 185
Patents: 142.04907 Da
Monoisotopic Mass: -0.2
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]+	143.05635	126.4
[M+Na]+	165.03829	135.5
[M-H]-	141.04179	125.0
[M+NH4]+	160.08289	144.5
[M+K]+	181.01223	134.3
[M+H-H2O]+	125.04633	119.0
[M+HCOO]-	187.04727	148.0
[M+CH3COO]-	201.06292	170.8
[M+Na-2H]-	163.02374	131.7
[M]+	142.04852	124.9
[M]-	142.04962	124.9

Literature stripe

literature stripe

Patent stripe

patents stripe