CID 57708787

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

Structural Information

Molecular Formula

C₅H₇N₃O₂

SMILES

C1=NNC(=N1)CCC(=O)O

InChI

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

InChIKey

SIEANLUVCPATRT-UHFFFAOYSA-N

Compound name

3-(1H-1,2,4-triazol-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 141.05383 Da
Monoisotopic Mass: -0.2
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	127.6
[M+Na]+	164.04305	135.7
[M-H]-	140.04655	124.6
[M+NH4]+	159.08765	145.2
[M+K]+	180.01699	133.9
[M+H-H2O]+	124.05109	120.3
[M+HCOO]-	186.05203	146.8
[M+CH3COO]-	200.06768	166.4
[M+Na-2H]-	162.02850	133.1
[M]+	141.05328	126.0
[M]-	141.05438	126.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe