CID 19864198

Sodium 3-(1h-1,2,3-triazol-1-yl)propanoate

Structural Information

Molecular Formula

C₅H₇N₃O₂

SMILES

C1=CN(N=N1)CCC(=O)O

InChI

InChI=1S/C5H7N3O2/c9-5(10)1-3-8-4-2-6-7-8/h2,4H,1,3H2,(H,9,10)

InChIKey

GEQSOLQYFBOENG-UHFFFAOYSA-N

Compound name

3-(triazol-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 105
Patents: 141.05383 Da
Monoisotopic Mass: -0.9
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]+	142.061106	126.7
[M+Na]+	164.043048	135.2
[M-H]-	140.046554	125.1
[M+NH4]+	159.087653	145.0
[M+K]+	180.016988	134.3
[M+H-H2O]+	124.051090	119.2
[M+HCOO]-	186.052031	147.5
[M+CH3COO]-	200.067681	169.0
[M+Na-2H]-	162.028496	132.7
[M]+	141.05328142	127.0
[M]-	141.05437858	127.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe