CID 53981275

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

Structural Information

Molecular Formula

C₅H₇N₃O₂

SMILES

C1=NNN=C1CCC(=O)O

InChI

InChI=1S/C5H7N3O2/c9-5(10)2-1-4-3-6-8-7-4/h3H,1-2H2,(H,9,10)(H,6,7,8)

InChIKey

JYKLORHRQMBGDN-UHFFFAOYSA-N

Compound name

3-(2H-triazol-4-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 90
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]+	142.061106	127.6
[M+Na]+	164.043048	135.7
[M-H]-	140.046554	124.6
[M+NH4]+	159.087653	145.2
[M+K]+	180.016988	133.9
[M+H-H2O]+	124.051090	120.3
[M+HCOO]-	186.052031	146.8
[M+CH3COO]-	200.067681	166.4
[M+Na-2H]-	162.028496	133.1
[M]+	141.05328142	126.0
[M]-	141.05437858	126.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe