CID 565945

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

Structural Information

Molecular Formula

C₅H₇N₃O₂

SMILES

C1=NN(C=N1)CCC(=O)O

InChI

InChI=1S/C5H7N3O2/c9-5(10)1-2-8-4-6-3-7-8/h3-4H,1-2H2,(H,9,10)

InChIKey

KIJGYTNIFKJHJQ-UHFFFAOYSA-N

Compound name

3-(1,2,4-triazol-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 99
Patents: 141.05383 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]+	142.06111	127.8
[M+Na]+	164.04305	137.9
[M+NH4]+	159.08765	133.8
[M+K]+	180.01699	135.9
[M-H]-	140.04655	125.7
[M+Na-2H]-	162.02850	132.2
[M]+	141.05328	128.2
[M]-	141.05438	128.2

Literature stripe

literature stripe

Patent stripe

patents stripe