CID 78955701

1497870-45-7

Structural Information

Molecular Formula

C₆H₉N₃O₃

SMILES

COC(=O)C1=NN(C=N1)CCO

InChI

InChI=1S/C6H9N3O3/c1-12-6(11)5-7-4-9(8-5)2-3-10/h4,10H,2-3H2,1H3

InChIKey

LPXVRHURTKHCFA-UHFFFAOYSA-N

Compound name

methyl 1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 171.06439 Da
Monoisotopic Mass: -0.6
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]+	172.07167	135.3
[M+Na]+	194.05361	145.2
[M+NH4]+	189.09821	140.6
[M+K]+	210.02755	143.7
[M-H]-	170.05711	132.7
[M+Na-2H]-	192.03906	138.7
[M]+	171.06384	135.5
[M]-	171.06494	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe