CID 22405807

3-(1h-pyrazol-4-yl)propanoic acid

Structural Information

Molecular Formula

C₆H₈N₂O₂

SMILES

C1=C(C=NN1)CCC(=O)O

InChI

InChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-8-4-5/h3-4H,1-2H2,(H,7,8)(H,9,10)

InChIKey

YOFXFEFEHOILIF-UHFFFAOYSA-N

Compound name

3-(1H-pyrazol-4-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 140.05858 Da
Monoisotopic Mass: 0.3
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]+	141.06586	128.6
[M+Na]+	163.04780	138.3
[M+NH4]+	158.09240	135.0
[M+K]+	179.02174	136.0
[M-H]-	139.05130	126.8
[M+Na-2H]-	161.03325	132.6
[M]+	140.05803	129.0
[M]-	140.05913	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe