CID 71756903

2309474-43-7

Structural Information

Molecular Formula

C₆H₁₀N₄O₂

SMILES

COC(=O)CN1C=C(N=N1)CN

InChI

InChI=1S/C6H10N4O2/c1-12-6(11)4-10-3-5(2-7)8-9-10/h3H,2,4,7H2,1H3

InChIKey

JIQBIAGSUJLEHB-UHFFFAOYSA-N

Compound name

methyl 2-[4-(aminomethyl)triazol-1-yl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 170.08037 Da
Monoisotopic Mass: -1.4
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]+	171.08765	135.1
[M+Na]+	193.06959	144.4
[M+NH4]+	188.11419	140.7
[M+K]+	209.04353	142.8
[M-H]-	169.07309	133.6
[M+Na-2H]-	191.05504	138.9
[M]+	170.07982	135.5
[M]-	170.08092	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.