CID 65947208

1613134-39-6

Structural Information

Molecular Formula

C₆H₁₀N₄O₂

SMILES

COC(=O)C1=CN(N=N1)CCN

InChI

InChI=1S/C6H10N4O2/c1-12-6(11)5-4-10(3-2-7)9-8-5/h4H,2-3,7H2,1H3

InChIKey

BUCCQRGWMVFWTA-UHFFFAOYSA-N

Compound name

methyl 1-(2-aminoethyl)triazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 170.08037 Da
Monoisotopic Mass: -1.1
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]+	171.087646	134.6
[M+Na]+	193.069588	143.3
[M-H]-	169.073094	134.2
[M+NH4]+	188.114193	152.3
[M+K]+	209.043528	142.5
[M+H-H2O]+	153.077630	126.6
[M+HCOO]-	215.078571	157.0
[M+CH3COO]-	229.094221	179.3
[M+Na-2H]-	191.055036	139.4
[M]+	170.07982142	135.7
[M]-	170.08091858	135.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe