CID 3717462

1h-pyrazol-1-ylacetic acid

Structural Information

Molecular Formula

C₅H₆N₂O₂

SMILES

C1=CN(N=C1)CC(=O)O

InChI

InChI=1S/C5H6N2O2/c8-5(9)4-7-3-1-2-6-7/h1-3H,4H2,(H,8,9)

InChIKey

LOSKNFQZTWYZHI-UHFFFAOYSA-N

Compound name

2-pyrazol-1-ylacetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 570
Patents: 126.04293 Da
Monoisotopic Mass: -0.1
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]+	127.050206	122.4
[M+Na]+	149.032148	131.0
[M-H]-	125.035654	122.3
[M+NH4]+	144.076753	142.8
[M+K]+	165.006088	130.2
[M+H-H2O]+	109.040190	115.9
[M+HCOO]-	171.041131	144.6
[M+CH3COO]-	185.056781	166.0
[M+Na-2H]-	147.017596	128.6
[M]+	126.04238142	122.2
[M]-	126.04347858	122.2

Literature stripe

literature stripe

Patent stripe

patents stripe