CID 16793133

2-(1h-pyrazol-1-yl)propanoic acid

Structural Information

Molecular Formula

C₆H₈N₂O₂

SMILES

CC(C(=O)O)N1C=CC=N1

InChI

InChI=1S/C6H8N2O2/c1-5(6(9)10)8-4-2-3-7-8/h2-5H,1H3,(H,9,10)

InChIKey

BIFKSWDIQROCGX-UHFFFAOYSA-N

Compound name

2-pyrazol-1-ylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
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]+	141.065856	127.3
[M+Na]+	163.047798	135.2
[M-H]-	139.051304	127.2
[M+NH4]+	158.092403	147.1
[M+K]+	179.021738	134.6
[M+H-H2O]+	123.055840	120.7
[M+HCOO]-	185.056781	148.2
[M+CH3COO]-	199.072431	169.9
[M+Na-2H]-	161.033246	131.8
[M]+	140.05803142	126.9
[M]-	140.05912858	126.9

Literature stripe

literature stripe

Patent stripe

patents stripe