CID 70700275

2-(1-methyl-1h-1,2,4-triazol-3-yl)acetic acid

Structural Information

Molecular Formula

C₅H₇N₃O₂

SMILES

CN1C=NC(=N1)CC(=O)O

InChI

InChI=1S/C5H7N3O2/c1-8-3-6-4(7-8)2-5(9)10/h3H,2H2,1H3,(H,9,10)

InChIKey

AAAKYNGQBVXISV-UHFFFAOYSA-N

Compound name

2-(1-methyl-1,2,4-triazol-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 141.05383 Da
Monoisotopic Mass: -0.5
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	127.7
[M+Na]+	164.04305	138.2
[M+NH4]+	159.08765	133.7
[M+K]+	180.01699	136.4
[M-H]-	140.04655	125.7
[M+Na-2H]-	162.02850	131.8
[M]+	141.05328	128.2
[M]-	141.05438	128.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe