CID 12618037

57362-82-0

Structural Information

Molecular Formula

C₅H₇N₃O₂

SMILES

CN1C=C(N=N1)C(=O)OC

InChI

InChI=1S/C5H7N3O2/c1-8-3-4(6-7-8)5(9)10-2/h3H,1-2H3

InChIKey

MHGDTEULYQGOEU-UHFFFAOYSA-N

Compound name

methyl 1-methyltriazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 113
Patents: 141.05383 Da
Monoisotopic Mass: -0.1
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]+	142.06111	125.7
[M+Na]+	164.04305	135.8
[M-H]-	140.04655	126.0
[M+NH4]+	159.08765	145.3
[M+K]+	180.01699	135.8
[M+H-H2O]+	124.05109	118.4
[M+HCOO]-	186.05203	148.1
[M+CH3COO]-	200.06768	172.1
[M+Na-2H]-	162.02850	131.6
[M]+	141.05328	128.3
[M]-	141.05438	128.3

Literature stripe

literature stripe

Patent stripe

patents stripe